Materials Data on CsMgPO4 by Materials Project

Abstract

CsMgPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (3.20 Å) and two longer (3.21 Å) Cs–O bond lengths. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.92–1.95 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MgO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Mg2+, and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Mg2+ and one P5+ atom.