Materials Data on Cs2Mg2(WO4)3 by Materials Project

Abstract

Cs2Mg2(WO4)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 3.20–3.63 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.34 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 WO4 tetrahedra. All Mg–O bond lengths are 2.11 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent WO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.13 Å) Mg–O bond lengths. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 10–47°. There is one shorter (1.81 Å) and three longer (1.82 Å) W–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Cs1+, one Mg2+, and one W6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+, one Mg2+, and one W6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mg2+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mg2+, and one W6+ atom.