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Single crystals of Na2Cu+[Cu2+3O](AsO4)2Cl (1) and Cu3[Cu3O]2(PO4)4Cl2 (2) were prepared by chemical vapor transport reactions. Both crystal structures are based upon the same [O2Cu6]8+ chains formed by corner-sharing (OCu4)6+ tetrahedra and interconnected by (TO4)3− (T = P, As) tetrahedra into porous {[OCu3](TO4)2Cl}3− frameworks. The channels within the frameworks are occupied by Na+, Cu+ and Cl− ions in the crystal structure of 1, whereas the channels in the structure of 2 contain edge-sharing CuO4Cl tetragonal pyramids. Both compounds are structurally related to the previously described synthetic Na2Cu+[Cu2+3O](PO4)2Cl and NaCu2+[Cu2+3O](PO4)2Cl. The compound 2 is structurally and chemically related to yaroshevskite, Cu3[Cu3O]2(VO4)4Cl2, a mineral discovered in volcanic fumaroles, but the two structure types are drastically different. The crystal chemical analysis of the title and related compounds allows to recognize a family of at least four compounds based upon {[OCu3](TO4)2Cl}3− frameworks with channels occupied by different chemical constituents. [ABSTRACT FROM AUTHOR]

Complexity is one of the important characteristics of crystal structures, which can be measured as the amount of Shannon information per atom or per unit cell. Since complexity may arise due to combination of different factors, herein we suggest a method of ladder diagrams for the analysis of contributions to structural complexity from different crystal-chemical phenomena (topological complexity, superstructures, modularity, hydration state, etc.). The group of minerals and inorganic compounds based upon the batagayite-type [M(TO4)Ï•] layers (M = Fe, Mg, Mn, Ni, Zn, Co; T = P, As; Ï• = OH, H2O) is used as an example. It is demonstrated that the method allows for the quantitative estimates of various contributions to the complexity of the whole structure. [ABSTRACT FROM AUTHOR]

Peter Burns was extremely generous in allowing me to pursue my own research directions, simultaneously introducing me to the magic world of uranium mineralogy and crystal chemistry. First, I checked the list of the MSA awardees and medalists over the whole history of the Mineralogical Society of America and found out that I am only the second Russian citizen who was ever honored by any MSA medal. I am deeply honored and very grateful to the Mineralogical Society of America for this high recognition for three reasons. [Extracted from the article]

A new mineral beshtauite, (NH4)2(UO2)(SO4)2⋅2H2O, was found in the oxidation zone of the Beshtau uranium deposit, Mount Beshtau, Stavropol region, Northern Caucasus, Russia, and named after the locality. It is associated with rozenite, gypsum, lermontovite, and older marcasite, pyrite, halloysite, and opal. Beshtauite occurs as well-shaped short-prismatic crystals up to 0.1 x 0.15 x 0.2 mm, their clusters and crusts up to 0.5 mm across growing on marcasite. Beshtauite is transparent, light green. The luster is vitreous. The mineral fluoresces strongly yellow-green under both short- and long-wave UV irradiation. It is brittle. The Mohs hardness is ca. 2. Cleavage was not observed. Dcalc is 3.046 g/cm³. Beshtauite is optically biaxial (+), α = 1.566(3), β = 1.566(3), γ = 1.592(3), 2Vmeas < 10°. The chemical composition (wt%, electron microprobe data, H2O by difference) is: (NH4)2O 10.33, UO3 53.21, SO3 29.40, H2Ocalc 7.06, total 100.00. Content of (NH4)2O was calculated from measured nitrogen content: 5.56 wt% N. The empirical formula, calculated on the basis of 12 O apfu, is (NH4)2.12U0.99S1.96O9.91 (H2O) 2.09. Beshtauite is monoclinic, P21/c, a = 7.7360(8), b = 7.3712(5), c = 20.856(2) Å, β = 102.123(8)°, V = 1162.76(19) Å3, Z = 4 (from single-crystal X-ray diffraction data). The strongest reflections of the X-ray powder pattern [d (Å), I(hkl)] are: 6.86, 100(011, 102); 5.997, 19(012); 5.558, 15(102); 5.307, 36(111,110); 5.005, 35(013,112); 3.410, 38(114,204,106); 3.081, 24(016); 2.881, 20(106,123). The crystal structure was solved by direct methods and refined on the basis of 2677 independent reflections with I > 4σ(I) to R1 = 0.093. The structure is based upon [UO2(SO4)2(H2O)]2- layers consisting of corner-sharing UO6 (H2O) pentagonal bipyramids and SO4 tetrahedra. The layers are coplanar to (102) and are linked via hydrogen bonding that involve interlayer NH4+ ions and H2O molecules. Beshtauite is important indicator mineral: its presence can be considered as an evidence of transportation of U6+ in nature in forms of mobile complexes of uranyl cation with ammonia or polyamines. [ABSTRACT FROM AUTHOR]

The new mineral vasilseverginite, ideally Cu9O4(AsO4)2(SO4)2, was found in the Arsenatnaya fumarole at the second scoria cone of the Northern Breakthrough of the Great Tolbachik Fissure Eruption, Tolbachik volcano, Kamchatka, Russia. It is associated with tenorite, lammerite, stranskiite, lammerite-β, langbeinite, dolerophanite, sanidine, hematite, and gahnite. Vasilseverginite occurs as prismatic crystals up to 0.02 × 0.02 × 0.06 mm3 combined in groups or interrupted crusts up to 1 × 2 cm2 in area and up to 0.1 mm thick. It is transparent, bright green, with vitreous luster. Dcalc is 4.41 g⋅cm–3. Vasilseverginite is optically biaxial (–), α 1.816(5), β 1.870(5), γ 1.897(5), estimated 2V is 30(15)°. Chemical composition (wt%, electron-microprobe) is: CuO 64.03, ZnO 0.79, Fe2O3 0.25, P2O5 0.05, As2O5 20.83, SO3 14.92, total 100.87. The empirical formula calculated on O = 20 apfu is C u 8.78 Z n 0.11 F e 0.03 3 + Σ 8.92 A s 1.98 P 0.01 S 2.03 O 20 $\left(\mathrm{Cu}_{8.78} \mathrm{Zn}_{0.11} \mathrm{Fe}_{0.03}^{3+}\right)_{\Sigma 8.92} \mathrm{As}_{1.98} \mathrm{P}_{0.01} \mathrm{~S}_{2.03} \mathrm{O}_{20}$. Vasilseverginite is monoclinic, P21/n, a = 8.1131(4), b = 9.9182(4), c = 11.0225(5) Å, β = 110.855(2)°, V = 828.84(6) Å3, and Z = 2. The strongest reflections in the powder XRD pattern [d,Å(I)(hkl)] are: 7.13(41)(101̅), 5.99(70)(110, 111̅), 5.260(100)(101), 4.642(46)(111), 3.140(31)(031̅), 2.821(35)(023̅), 2.784(38)(132̅, 032̅), 2.597(35)(204̅), and 2.556(50) (231̅, 212). The crystal structure, solved using single-crystal X‑ray diffraction data, R1 = 0.025, is based upon complex [O4Cu9]10+ layers parallel to (101̅) that are composed of edge- and corner-sharing (OCu4) tetrahedra. The topology is unprecedented in inorganic structural chemistry. The crystal structure can be considered a hybrid of the structures of popovite Cu5O2(AsO4)2 and dolerophanite Cu2O(SO4) according to the scheme Cu9O4(AsO4)2(SO4)2 = Cu5O2(AsO4)2 + 2Cu2O(SO4). The chemical hybridization does not result in a significant increase in chemical complexity of vasilseverginite compared to the sum of those of popovite and dolerophanite, whereas the structural hybridization leads to the doubling of structural information per unit cell. The mineral is named in memory of the outstanding Russian mineralogist, geologist, and chemist Vasiliy Mikhailovich Severgin (1765–1826). [ABSTRACT FROM AUTHOR]

Minerals are information-rich materials that offer researchers a glimpse into the evolution of planetary bodies. Thus, it is important to extract, analyze, and interpret this abundance of information to improve our understanding of the planetary bodies in our solar system and the role our planet's geosphere played in the origin and evolution of life. Over the past several decades, data-driven efforts in mineralogy have seen a gradual increase. The development and application of data science and analytics methods to mineralogy, while extremely promising, has also been somewhat ad hoc in nature. To systematize and synthesize the direction of these efforts, we introduce the concept of "Mineral Informatics," which is the next frontier for researchers working with mineral data. In this paper, we present our vision for Mineral Informatics and the X-Informatics underpinnings that led to its conception, as well as the needs, challenges, opportunities, and future directions of the field. The intention of this paper is not to create a new specific field or a sub-field as a separate silo, but to document the needs of researchers studying minerals in various contexts and fields of study, to demonstrate how the systemization and enhanced access to mineralogical data will increase cross- and interdisciplinary studies, and how data science and informatics methods are a key next step in integrative mineralogical studies. [ABSTRACT FROM AUTHOR]

Single crystals of two novel uranyl sulfates and two novel uranyl selenates with protonated cyclen and 3-aminotropane molecules, ((C8H24N4)[(UO2)3(SO4)5](H2O)3 (I), (C8H24N4)(H5O2)(H3O)[(UO2)4(SeO4)7(H2O)](H2O)6.6 (II), (C8H18N2)(H5O2)(H3O)[(UO2)3(SO4)5(H2O)](H2O)0.5 (III), and (C8H18N2)(H5O2)(H3O)[(UO2)3(SeO4)5 (H2O)](H2O)2 (IV) have been prepared by isothermal evaporation from aqueous solutions and structurally characterized. Uranyl-containing 2D units have been investigated using topological approach and information-based complexity measures demonstrating that complex topologies form more rare than their simplest counterparts, which is a response of the crystal structure to changes of chemical conditions within the system. [ABSTRACT FROM AUTHOR]

The crystal structure of Cs2CuP2O7 [monoclinic, Cc, a = 7.460(6), b = 12.973(10), c = 9.980(8) Åβ = 111.95(2) ° , V = 895.8(12) Å3] prepared by solid-state reactions is based upon open framework formed by corner sharing between CuO4 distorted squares and P2O7 groups. The framework is porous and has a very low framework density of 13.4 Cu+P atoms per 1 nm3. Cs+ cations reside in large framework cavities. The heteropolyhedral network in the title compound is based upon three-dimensional (3;4)-connected net that has a three-membered CuP2 ring as its elementary unit. In terms of reticular chemistry, this net should be considered as an augmented diamond (dia) net. The Cu-P net can be obtained from the latter by the replacement of its nodes by the CuP2 triangles. This replacement is strongly non-centrosymmetric, since all CuP2 triangles are oriented along the same direction, which provides a crystal chemical explanation for the absence of a symmetry centre in the structure. Cs2CuP2O7 is the first compound in the A2CuP2O7 family (A alkaline metal), which is based upon threedimensional copper pyrophosphate framework. [ABSTRACT FROM AUTHOR]

In this contribution, we briefly review the results of collaborative research between crystallography groups in St. Petersburg and Kiel, and report on the synthesis and crystal structure of Tl16(SiO4)2(SO4)(OH)6 ( 1), a new and unusual compound obtained from highly-alkaline TlOH solution. Its structure [monoclinic, C2/ m, a = 28.7140(18), b = 7.3686(5), c = 7.4426(5) Å, β = 104.653(2)°, V = 1523.50(17) Å3, R1 = 0.066 for 1528 independent observed reflections] can be described as an alternation of electroneutral [Tl5(SiO4)(OH)] and [Tl3(SO4)0.5(OH)2] layers. The [Tl5(SiO4)(OH)] layer consists of Tl(1)O4 tetragonal pyramids sharing common corners with the SiO4 tetrahedra to form pseudotetragonal [Tl(SiO4)]3- layers capped by OH(1)-centered [(OH)Tl4] square pyramids with the Tl(2) and Tl(3) atoms in their apices. The [Tl3(SO4)0.5(OH)2] layers contain OH(2)- and OH(3)-centered [(OH)Tl4] square pyramids sharing common edges to form large (∼ 7.4 × 7.4 Å) cavities occupied by disordered (SO4) tetrahedra. The electroneutral character of the [Tl5(SiO4)(OH)] and [Tl6(SO4)(OH)4] layers allows us to suggest that the phases with these chemical compositions may form as independent compounds in highly alkaline Tl-bearing systems. [ABSTRACT FROM AUTHOR]

This paper is a first detailed report of natural hexagonal solid solutions along the join Fe2P-Ni2P. Transjordanite, Ni2P, a Ni-dominant counterpart of barringerite (a low-pressure polymorph of Fe2P), is a new mineral. It was discovered in the pyrometamorphic phosphide assemblages of the Hatrurim Formation (the Dead Sea area, Southern Levant) and was named for the occurrence on the Transjordan Plateau, West Jordan. Later on, the mineral was confirmed in the Cambria meteorite (iron ungrouped, fine octahedrite), and it likely occurs in CM2 carbonaceous chondrites (Mighei group). Under reflected light, transjordanite is white with a beige tint. It is non-pleochroic and weakly anisotropic. Reflectance values for four COM recommended wavelengths are [Rmax/Rmin, % (λ, nm)]: 45.1/44.2 (470), 49.9/48.5 (546), 52.1/50.3 (589), 54.3/52.1 (650). Transjordanite is hexagonal, space group P62m; unit-cell parameters for the holotype specimen, (Ni1.72Fe0.27)1.99P1.02, are: a = 5.8897(3), c = 3.3547(2) Å, V = 100.78(1) ų, Z = 3. Dcalc = 7.30 g/cm³. The crystal structure of holotype transjordanite was solved and refined to R1 = 0.013 based on 190 independent observed [I > 2σ(I)] reflections. The crystal structure represents a framework composed of two types of infinite rods propagated along the c-axis: (1) edgesharing tetrahedra [M(1)P4] and (2) edge-sharing [M(2)P5] square pyramids. Determination of unit-cell parameters for 12 members of the Fe2P-Ni2P solid-solution series demonstrates that substitution of Ni for Fe in transjordanite and vice versa in barringerite does not obey Vegard's law, indicative of preferential incorporation of minor substituent into M(1) position. Terrestrial transjordanite may contain up to 3 wt% Mo, whereas meteoritic mineral bears up to 0.2 wt% S. [ABSTRACT FROM AUTHOR]

Negevite, ideally NiP2, is a new phosphide mineral from pyrometamorphic complex of the Hatrurim Formation (the Mottled Zone), Southern Levant. It is found in phosphide assemblages of the Hatrurim Basin, south Negev Desert, Israel, and Daba-Siwaqa complex, Jordan. The mineral occurs as tiny isometric grains reaching 15 µm in size and forms intimate intergrowths with other phosphides related to the Fe-Ni-P system. In reflected light, negevite is white with yellowish tint and isotropic. Reflectance values for COM recommended wavelengths [R (%), λ (nm)] are as follows: 54.6 (470), 55.0 (546), 55.3 (589), 55.6 (650). Chemical composition of the holotype specimen (electron microprobe, wt%): Ni 42.57, Co 3.40, Fe 2.87, P 42.93, S 8.33, total 100.10, corresponding to the empirical formula (Ni0.88Co0.07Fe0.06)Σ1.01 (P1.68S0.31)Σ1.99. The crystal structure of negevite was solved and refined to R1 = 1.73% based on 52 independent observed [I >2σ(I)] reflections. The mineral is cubic, space group Pa3, a = 5.4816(5) Å, V = 164.71(3) ų, and Z = 4. Dx = 4.881(1) g/cm³ calculated on the basis of the empirical formula. Negevite is a first natural phosphide belonging to the pyrite structure type. It is a chemical and structural analog of vaesite, NiS2, krutovite, NiAs2, and penroseite, NiSe2. The well-explored catalytic and photocatalytic properties of a synthetic counterpart of negevite could provide new insights into the possible role of higher phosphides as a source of low-valent phosphorus in prebiotic phosphorylation processes. [ABSTRACT FROM AUTHOR]

Experimental investigations of crystallization in a family of uranyl triacetate compounds with Na, K, Rb and Cs were performed. The crystal structures of two novel Cs- and Rb-bearing tri(acetato)uranylates were solved, and the content of H2O molecules in the crystal structure of K-bearing uranyl triacetate was refined. Synthesized compounds were analyzed using IR spectroscopy and single-crystal X-ray diffraction. Crystal chemical analysis of the M[(UO2)(CH3COO)3](H2O)n family (M = Na, K, Rb, Cs; n = 0–1.0) reveals the sequence of structural transformations depending on the size of alkali cation resulting in the symmetry reduction from cubic P 213 (for Na), through tetragonal I 41/a (for K and Rb) to triclinic P 1̅ space groups (for Cs), which is in accordance with the principle of morphotropism, suggested by Paul von Groth, founder of the Zeitschrift für Krystallographie journal, in 1870. [ABSTRACT FROM AUTHOR]

Single crystals of new Mn2[Bi2O](SeO3)4 (I), MnBi(SeO3)2Cl (II), MnIIMnIII(SeO3)2Cl (III), Mn5(SeO3)2Cl6 (IV), and Mn4(Mn5,Bi)(SeO3)8Cl5 (V) have been synthesized by chemical vapour transport and hydrothermal methods. They have been structurally characterized by single crystal X-ray diffraction analysis. The compounds II–V are the first Mn selenite chlorides, while the I, II and V compounds are the first Bi-containing Mn oxoselenites. Structural relationships of the new phases with other compounds are discussed. An overview of the mixed-ligand MnOmCln polyhedra in inorganic compounds is given. [ABSTRACT FROM AUTHOR]

The current rate of discovery of new boron minerals (65 species or potential species described from 2008 to 2017) is higher than at any prior 10 year period, implying that rates of B mineral discovery could increase further with no obvious limit to boron mineral diversity in Earth's crust. In contrast, large number of rare events (LNRE) models calculated from the 295 species of B minerals discovered through 2017 give a total predicted B mineral endowment in Earth's crust of 459 ±65.5 and 523 species, using a finite Zipf-Mandelbrot (fZM) model and Sichel's generalized inverse Gauss-Poisson model (GIGP), respectively, i.e., there is a very real predicted limit of no more than ~500 species. As cautioned by Hazen, Hystad, and their co-authors, LNRE modeling presumes no changes in how minerals are discovered from the beginning of mineral discoveries in the late 18th century to early 2017. However this condition is clearly not the case, and thus changes could explain the discrepant indications. The most important changes are (1) the advent of the electron microprobe, which became widely used for chemical analysis of B minerals in 1978; (2) technological advances in single-crystal X-ray diffractrometry, (3) technological advances in electron microscopy including advent of electron backscattered diffraction; (4) advent of micro-Raman spectroscopy; and (5) changes in mineralogical nomenclatures, particularly of the tourmaline supergroup. Changes 1 to 4 are expected to reduce the size of the mineral grains that can be studied, thereby increasing the number of species accessible to study. Furthermore, should species have a fractal distribution (i.e., diversity is independent of scale) examination of increasingly smaller grains will turn up an even larger number of species. To evaluate the impact of these changes on the LNRE modeling, we modeled the 146 B minerals discovered up through 1978, which was selected as the cutoff because of (1) the important role played subsequently by the electron microprobe and (2) the number of species was 50% of the current number. This modeling gave 306 (fZM) and 359 (GIGP) for total species, i.e., the access to smaller grains afforded by advanced analytical instrumentation has resulted in an increased estimate of total endowment by 50% from 1978, whether the fZM or GIGP distribution is applied. We doubt that the ~500 B species estimate is the end of the story, as we expect there will be further technological advances in the future. A more realistic finale might come when we reach the natural limit imposed by the minimum number of unit cells needed for new mineral to be viable, and thus LNRE modeling might yet show that Earth's total endowment of B minerals is finite. A review of past patterns of discovery of new boron minerals, which can inform us what to expect in future discoveries, reveal that only 19% of B minerals were synthesized prior to discovery. We conclude that synthetic compounds are not a particularly promising source of potential new B minerals. In contrast, 22% of B minerals were discovered prior to synthesis and 29% have unique structures, i.e., they have no synthetic analogs and are not isostructural with a known mineral. Accordingly, 41% of B minerals could not be predicted, and we conclude that the realm of as yet undiscovered B minerals holds a significant number of surprises. [ABSTRACT FROM AUTHOR]

The system B2O3-Al2O3-SiO2 (BAS) includes two ternary phases occurring naturally, boromullite, Al9BSi2O19, and boralsilite, Al16B6Si2O37, as well as synthetic compounds structurally related to mullite. The new mineral vránaite, a third naturally occurring anhydrous ternary BAS phase, is found with albite and K-feldspar as a breakdown product of spodumene in the elbaite-subtype Manjaka granitic pegmatite, Sahatany Valley, Madagascar. Boralsilite also occurs in this association, although separately from vránaite; both minerals form rare aggregates of subparallel prisms up to 100 µm long. Optically, vránaite is biaxial (-), nα = 1.607(1), nβ = 1.634(1), nγ = 1.637(1) (white light), 2Vx(calc) = 36.4°, X ≈ c; Y ≈ a; Z = b. An averaged analysis by EMP and LA-ICP-MS (Li, Be) gives (wt%) SiO2 20.24, B2O3 11.73, Al2O3 64.77, BeO 1.03, MnO 0.01, FeO 0.13, Li2O 1.40, Sum 99.31. Raman spectroscopy in the 3000-4000 cm-1 region rules out the presence of significant OH or H2O. Vránaite is monoclinic, space group I2/m, a = 10.3832(12), b = 5.6682(7), c = 10.8228(12) Å, β = 90.106(11)°; V = 636.97(13) ų, Z = 1. In the structure [R1 = 0.0416 for 550 Fo > 4σFo], chains of AlO6 octahedra run parallel to [010] and are cross-linked by Si2O7 disilicate groups, BO3 triangles, and clusters of AlO4 and two AlO5 polyhedra. Two Al positions with fivefold coordination, Al4 and Al5, are too close to one another to be occupied simultaneously; their refined site-occupancy factors are 54% and 20% occupancy, respectively. Al5 is fivefold-coordinated Al when the Al9 site and both O9 sites are occupied, a situation giving a reasonable structure model as it explains why occupancies of the Al5 and O9 sites are almost equal. Bond valence calculations for the Al4 site suggest Li is likely to be sited here, whereas Be is most probably at the Al5 site. One of the nine O sites is only 20% occupied; this O9 site completes the coordination of the Al5 site and is located at the fourth corner of what could be a partially occupied BO4 tetrahedron, in which case the B site is shifted out of the plane of the BO3 triangle. However, this shift remains an inference as we have no evidence for a split position of the B atom. If all sites were filled (Al4 and Al5 to 50%), the formula becomes Al16B4Si4O38, close to Li1.08Be0.47Fe0.02Al14.65B3.89Si3.88O36.62 calculated from the analyses assuming cations sum to 24. The compatibility index based on the Gladstone-Dale relationship is 0.001 ("superior"). Assemblages with vránaite and boralsilite are inferred to represent initial reaction products of a residual liquid rich in Li, Be, Na, K, and B during a pressure and chemical quench, but at low H2O activities due to early melt contamination by carbonate in the host rocks. The two BAS phases are interpreted to have crystallized metastably in lieu of dumortierite in accordance with Ostwald Step Rule, possibly first as "boron mullite," then as monoclinic phases. The presence of such metastable phases is suggestive that pegmatites crystallize, at least partially, by disequilibrium processes, with significant undercooling, and at high viscosities, which limit diffusion rates. [ABSTRACT FROM AUTHOR]