Search

Behaviour of hingganite-(Y), Y2□Be2Si2O8(OH)2, on compression to 47 GPa has been studied by synchrotron-based in situ high-pressure single-crystal X-ray diffraction at room temperature in a diamond anvil cell. In the studied pressure range no obvious phase transitions have been observed. The compression of hingganite-(Y) crystal structure is anisotropic, with b axis showing the maximal compressibility. A fit of the experimental pressure–volume data by the Birch-Murnaghan third-order equation of state yielded the bulk modulus of 131(2) GPa and its pressure first derivative of 3.5(2). The difference between high-pressure behaviour of hingganite-(Y) and structurally related datolite is governed by the different chemical nature of interlayer cations. [ABSTRACT FROM AUTHOR]

Manaevite-(Ce), a new vesuvianite-group mineral has been investigated by means of electron microprobe, TGA and DSC and CHN analysis of H2O, powder X-ray diffraction, single-crystal X-ray structure analysis, 139La NMR, 57Fe Mössbauer spectroscopy, IR spectroscopy and optical measurements. Tetragonal unit-cell parameters are a = 15.9247(13) Å, c = 11.9661(10) Å, space group P4/nnc. The structure model was solved and refined to R1 = 3.35% for 1757 independent observed reflections with I > 4σ(I). Manaevite-(Ce) is the first vesuvianite-group mineral with the species-defining role of REE3+ at the X3 site. The mineral contains two different kinds of hydroxyl anions. The first type of hydroxyl groups is associated with the O10 and O11 sites as observed for other vesuvianite-group members. Another type of OH groups is due to the hydrogarnet substitution (H4O4)4‒ ↔ (SiO4) 4‒ associated with the Z1 and Z2 sites. The incorporation of REE3+ into the crystal structure of manaevite-(Ce) proceeds via the substitution schemes 2Ca2+ ↔ Th4+ + □ and 3Ca2+ ↔ 2REE3+ + □, which results in the formation of vacancies at the X3 site and the presence of H2O molecules. [ABSTRACT FROM AUTHOR]

The Mössbauer, infrared and Raman spectra of iron-rich oxyphlogopite from a new locality, the Bartoy occurrence, Transbaikalia, Russia were obtained and its crystal structure was solved. The mineral is characterized by the absence of OH groups and ordered distribution of Fe2+ and Fe3+ between sites having octahedral coordination. Unlike oxyphlogopite holotype sample which is monoclinic (1M polytype), iron-rich oxyphlogopite belongs to the 3T polytype (space group P3112) with the unit-cell parameters a = 5.3248(2) Å, c = 29.788(3) Å, V = 731.44(8) Å3. Its refined crystal-chemical formula is (Z = 3): A(K0.9Na0.1) [M1(Fe2+0.6Mg0.4) M2(Fe3+0.4Ti0.4Mg0.2) M3(Mg0.4Fe3+0.3Ti0.2Al0.1)] [T1,2(Si0.7Al0.3)2O5]2X(O0.9F0.1)2. [ABSTRACT FROM AUTHOR]

Refined data on the crystal structure, chemical composition and properties of jouravskite, ideally Ca3Mn4+(SO4)(CO3)(OH)6·12H2O, have been obtained on a sample from N'Chwaning 3 Mine, Kuruman, Kalahari manganese field, Northern Cape Province, South Africa. The chemical composition determined using a combination of different methods (including ICP-OES, gas chromatography of products of ignition and electron microprobe) is (wt%): CaO 25.88, SrO 0.19, BaO 0.23, B2O3 0.39, Fe2O3 1.01, MnO2 12.00, SiO2 0.06, CO2 6.8, SO3 12.44, H2O 41.8, total 100.80, which corresponds to the empirical formula (Z = 2): (Са2.98Sr0.01Ba0.01)Σ3.00(Mn4+0.89Fe3+0.08Si0.01)Σ0.98{(SO4)1.00(CO3)1.00[B(OH)4]0.07}Σ2.07(OH)5.78·11.94H2O. Tetravalent state of Mn was confirmed by Mn K-edge XANES spectroscopy. The IR spectrum of jouravskite contains characteristic bands of Mn4+(OH)6 octahedra, CO32− and SO42− anions, and H2O molecules. The crystal structure was determined using single-crystal X-ray diffraction data and refined to R = 0.0332. Jouravskite is isostructural with thaumasite. The parameters of the hexagonal (space group P63) unit cell are: a = 11.07129(14) Å, c = 10.62650(14) Å, V = 1128.02(3) Å3 and Z = 3. Investigation of other samples of ettringite-group minerals from N'Chwaning 3 Mine demonstrates wide variations of the contents of manganese, iron and boron, and possible existence of a Mn4+-dominant analogue of sturmanite with the presumed idealized formula Са6Mn4+2(SO4)2[B(OH)4](OH)10O2·nH2O. [ABSTRACT FROM AUTHOR]

Three new polymorphs of aluminosilicate paracelsian, BaAl2Si2O8, have been discovered using synchrotron-based in situ high-pressure single crystal X-ray diffraction. The first isosymmetric phase transition (from paracelsian-I to paracelsian-II) occurs between 3 and 6 GPa. The phase transition is associated with the formation of pentacoordinated Al3+ and Si4+ ions, which occurs in a stepwise fashion by sequential formation of Al-O and Si-O bonds additional to those in AlO4 and SiO4 tetrahedra, respectively. The next phase transition occurs between 25 and 28 GPa and is accompanied by the symmetry change from monoclinic (P21/c) to orthorhombic (Pna21). The structure of paracelsian-III consists of SiO6 octahedra, AlO6 octahedra and distorted AlO4 tetrahedra, i.e. the transition is reconstructive and associated with the changes of Si4+ and Al3+ coordination, which show rather complex behaviour with the general tendency towards increasing coordination numbers. The third phase transition is observed between 28 and 32 GPa and results in the symmetry decreasing from Pna21 to Pn. The transition has a displacive character. In the course of the phase transformation pathway up to 32 GPa, the structure of polymorphs becomes denser: paracelsian-II is based upon elements of cubic and hexagonal close-packing arrangements of large O2− and Ba2+ ions, whereas, in the crystal structure of paracelsian-III and IV, this arrangement corresponds to 9-layer closest-packing with the layer sequence ABACACBCB. [ABSTRACT FROM AUTHOR]

Three new polymorphs of aluminosilicate paracelsian, BaAl2Si2O8, have been discovered using synchrotron-based in situ high-pressure single crystal X-ray diffraction. The first isosymmetric phase transition (from paracelsian-I to paracelsian-II) occurs between 3 and 6 GPa. The phase transition is associated with the formation of pentacoordinated Al3+ and Si4+ ions, which occurs in a stepwise fashion by sequential formation of Al-O and Si-O bonds additional to those in AlO4 and SiO4 tetrahedra, respectively. The next phase transition occurs between 25 and 28 GPa and is accompanied by the symmetry change from monoclinic (P21/c) to orthorhombic (Pna21). The structure of paracelsian-III consists of SiO6 octahedra, AlO6 octahedra and distorted AlO4 tetrahedra, i.e. the transition is reconstructive and associated with the changes of Si4+ and Al3+ coordination, which show rather complex behaviour with the general tendency towards increasing coordination numbers. The third phase transition is observed between 28 and 32 GPa and results in the symmetry decreasing from Pna21 to Pn. The transition has a displacive character. In the course of the phase transformation pathway up to 32 GPa, the structure of polymorphs becomes denser: paracelsian-II is based upon elements of cubic and hexagonal close-packing arrangements of large O2− and Ba2+ ions, whereas, in the crystal structure of paracelsian-III and IV, this arrangement corresponds to 9-layer closest-packing with the layer sequence ABACACBCB. [ABSTRACT FROM AUTHOR]