Materials Data on CsMgAs(H3O2)2 by Materials Project

Abstract

CsMgAs(H3O2)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent H1+ and four equivalent O2- atoms to form distorted CsH6O4 tetrahedra that share corners with six equivalent MgH6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–H bond lengths are 3.13 Å. All Cs–O bond lengths are 2.74 Å. Mg2+ is bonded to six equivalent H1+ atoms to form MgH6 octahedra that share corners with six equivalent CsH6O4 tetrahedra. All Mg–H bond lengths are 2.02 Å. As1- is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CsH6O4 tetrahedra. All As–O bond lengths are 1.72 Å. H1+ is bonded in a single-bond geometry to one Cs1+ and one Mg2+ atom. O2- is bonded in a distorted linear geometry to one Cs1+ and one As1- atom.