Materials Data on Mg(WO2)2 by Materials Project

Abstract

Mg(WO2)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.20 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.20 Å. There are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are a spread of W–O bond distances ranging from 2.13–2.23 Å. In the second W3+ site, W3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are a spread of W–O bond distances ranging from 2.13–2.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three equivalent W3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four W3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three equivalent W3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent W3+ atoms to form distorted corner-sharing OMg2W2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent W3+ atoms to form distorted corner-sharing OMg2W2 tetrahedra.