Materials Data on CsFeP(H6O5)2 by Materials Project

Abstract

CsFeP(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 CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra and faces with four equivalent FeO6 octahedra. All Cs–O bond lengths are 3.60 Å. Fe2+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share faces with four equivalent CsO12 cuboctahedra. All Fe–O bond lengths are 2.15 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 linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one P5+ and three equivalent H1+ atoms to form distorted corner-sharing OPH3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+, one Fe2+, and two equivalent H1+ atoms.