Materials Data on CsMgP(H6O5)2 by Materials Project

Abstract

CsMgP(H6O5)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent O2- atoms to form distorted CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra and faces with four equivalent MgO6 octahedra. All Cs–O bond lengths are 3.61 Å. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share faces with four equivalent CsO12 cuboctahedra. All Mg–O bond lengths are 2.08 Å. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+, one Mg2+, and two equivalent H1+ atoms. In the second O2- site, O2- is bonded to one P5+ and three equivalent H1+ atoms to form distorted corner-sharing OPH3 tetrahedra.