Materials Data on Cs2Mg2(MoO4)3 by Materials Project

Abstract

Cs2Mg2(MoO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.60 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.59 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.13 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.12 Å) and three longer (2.14 Å) Mg–O bond lengths. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 12–47°. There is one shorter (1.79 Å) and three longer (1.80 Å) Mo–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mg2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to three Cs1+, one Mg2+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Cs1+, one Mg2+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Mg2+, and one Mo6+ atom.