Materials Data on CsMgAs(H6O5)2 by Materials Project

Abstract

CsMgAs(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 3.66 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 2.10 Å. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.73 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one As5+ and three equivalent H1+ atoms to form corner-sharing OAsH3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+, one Mg2+, and two equivalent H1+ atoms.