Synthesis and structure of a new halophosphate Sr3P3O10Cl with the flexible [P3O10]5− anions.

A new halophosphate crystal Sr 3 P 3 O 10 Cl was grown in molten chloride flux media. It crystallizes in the centrosymmetric orthorhombic space group Pnma (No. 62) with a = 10.617(2) Å, b = 10.736(2) Å, and c = 8.7354(17) Å. In the structure, the basic building unit is the [P 3 O 10 ] 5− anion, which is consist of three PO 4 tetrahedra by sharing the corner oxygen atoms. The two Sr atoms and the Cl atom are linked to construct an infinite [Sr 3 Cl] 5+ chain. The [P 3 O 10 ] 5− anions are interconnected with the [Sr 3 Cl] 5+ chains to form a three-dimensional frameworks. Additionally, the first-principle calculation was employed to obtain the band structures and densities of states. [ABSTRACT FROM AUTHOR]