title: New molybdenum(VI) phosphates: synthesis, characterization, and calculations of centrosymmetric RbMoO2PO4 and noncentrosymmetric Rb4Mo5P2O22.
abstract: Two new molybdenum(VI) phosphates, RbMoO(2)PO(4) and Rb(4)Mo(5)P(2)O(22), have been synthesized by standard solid-state reactions, and their structures were determined by single-crystal X-ray diffraction. The former is centrosymmetric, whereas the latter is noncentrosymmetric and chiral. Their crystal structures both consist of corner- and edge-shared MoO(6) octahedra, PO(4) tetrahedra, and RbO(n) (n = 8 or 10) polyhedra and exhibit three- and one-dimensional structures, respectively. Powder second-harmonic generation (SHG) measurements revealed an SHG efficiency of approximately 1.4 × KH(2)PO(4) (KDP) for Rb(4)Mo(5)P(2)O(22). Thermal analysis, infrared and UV-vis-NIR diffuse reflectance spectroscopy, and electronic band structure calculations were also performed on the reported materials. Crystal data are the following: RbMoO(2)PO(4), orthorhombic, space group Fddd (No. 70), a = 11.012(5) Å, b = 12.403(5) Å, c = 15.839(7) Å, V = 2163.3(16) Å(3), and Z = 16; Rb(4)Mo(5)P(2)O(22), orthorhombic, space group C222(1) (No. 20), a = 6.5300(5) Å, b = 19.7834(18) Å, c = 17.3451(15) Å, V = 2240.7(3) Å(3), and Z = 4.
authors: Xinjiang Key Laboratory of Electronic Information Materials and Devices, Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, 40-1 South Beijing Road, Urumqi 830011, China.
authors: Ying
authors: Y
authors: Wang
authors: Shilie
authors: S
authors: Pan
authors: Xin
authors: X
authors: Su
authors: Zhihua
authors: Z
authors: Yang
authors: Lingyun
authors: L
authors: Dong
authors: Min
authors: M
authors: Zhang
mesh_terms: D018360:Crystallography, X-Ray; D008958:Models, Molecular; D008982:Molybdenum / Q000737:chemistry*; D010710:Phosphates / Q000737:chemistry*; D011789:Quantum Theory; D012413:Rubidium / Q000737:chemistry*
chemical_list: D010710:Phosphates; D008982:Molybdenum; D012413:Rubidium