Materials Data on MgWO2 by Materials Project

Abstract

MgWO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.07–2.56 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 2.07–2.56 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with four WO4 trigonal pyramids, edges with two equivalent MgO5 trigonal bipyramids, and an edgeedge with one WO4 trigonal pyramid. There are a spread of Mg–O bond distances ranging from 2.00–2.13 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with four WO4 trigonal pyramids, edges with two equivalent MgO5 trigonal bipyramids, and an edgeedge with one WO4 trigonal pyramid. There are a spread of Mg–O bond distances ranging from 2.00–2.13 Å. There are four inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 2.17–2.24 Å. In the second W2+ site, W2+ is bonded to four O2- atoms to form distorted WO4 trigonal pyramids that share corners with four MgO5 trigonal bipyramids, corners with two equivalent WO4 trigonal pyramids, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of W–O bond distances ranging from 2.18–2.23 Å. In the third W2+ site, W2+ is bonded to four O2- atoms to form distorted WO4 trigonal pyramids that share corners with four MgO5 trigonal bipyramids, corners with two equivalent WO4 trigonal pyramids, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of W–O bond distances ranging from 2.18–2.23 Å. In the fourth W2+ site, W2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 2.16–2.23 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three W2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent W2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent W2+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three W2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent W2+ atoms. In the sixth O2- site, O2- is bonded to four Mg2+ and one W2+ atom to form edge-sharing OMg4W square pyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent W2+ atoms. In the eighth O2- site, O2- is bonded to four Mg2+ and one W2+ atom to form edge-sharing OMg4W square pyramids.