Three new phosphates, Cs8Pb4(P2O7)4, CsLi7(P2O7)2 and LiCa(PO3)3: structural comparison, characterization and theoretical calculation. Issue 24 (30th May 2019)

• Record Type: Journal Article
• Authors: Han, Shujuan; Li, Hao; Yang, Zhihua; Yu, H. H.; Pan, Shilie
• Is Part Of: Dalton transactions. Volume 48:Issue 24(2019)
• Page Start: 8948
• Page End: 8954
• Publication Date: 2019-05-30
• Subjects: Chemistry, Inorganic -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Chemistry, Inorganic -- Periodicals; 546.05
• DOI: 10.1039/c9dt01739a
• Languages: English
• ISSNs: 1477-9226

Abstract

Abstract : Three new phosphates with a short cutoff edge were obtained, and the structural comparisons were discussed in detail. Abstract : Through the high temperature solution method, three new phosphates, Cs8 Pb4 (P2 O7 )4, CsLi7 (P2 O7 )2 andLiCa(PO3 )3, were obtained. X-ray diffraction analyses suggest that they crystallize in the space group P 1̄ of the triclinic crystal system. However, the three-dimensional (3D) structures ofCs8 Pb4 (P2 O7 )4 andCsLi7 (P2 O7 )2 consist of various isolated P2 O7 groups, whileLiCa(PO3 )3 is built up by the 1D (PO3 )∞ chain. Detailed structural comparison suggests that the different sizes and coordination environments of Ca 2+ and Zn 2+ cations influence the whole structures of LiX(PO3 )3 (X = Ca and Zn). IR spectroscopy and UV/Vis/NIR diffuse reflectance spectroscopy analyses have been performed to investigate their optical properties. First-principles theoretical studies were also carried out to aid the understanding of electronic structures and linear optical properties.