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 to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, corners with two equivalent WO4 trigonal pyramids, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mg–O bond distances ranging from 2.03–2.24 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with three MgO6 octahedra, corners with two equivalent MgO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, edges with two equivalent MgO5 trigonal bipyramids, and an edgeedge with one WO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Mg–O bond distances ranging from 2.07–2.16 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO4 tetrahedra, and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–62°. There are a spread of Mg–O bond distances ranging from 1.95–2.02 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with two equivalent WO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Mg–O bond distances ranging from 2.02–2.43 Å. There are four inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to four O2- atoms to form distorted WO4 trigonal pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, corners with two equivalent WO4 trigonal pyramids, edges with two equivalent MgO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of W–O bond distances ranging from 2.11–2.29 Å. In the second W2+ site, W2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 2.06–2.30 Å. In the third W2+ site, W2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 2.07–2.19 Å. In the fourth W2+ site, W2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 2.11–2.22 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Mg2+ and three W2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two W2+ atoms. In the third O2- site, O2- is bonded to three Mg2+ and one W2+ atom to form distorted OMg3W tetrahedra that share corners with two equivalent OMg3W tetrahedra, a cornercorner with one OMg3W2 trigonal bipyramid, and corners with four OMg3W trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two W2+ atoms. In the fifth O2- site, O2- is bonded to three Mg2+ and two equivalent W2+ atoms to form distorted OMg3W2 trigonal bipyramids that share a cornercorner with one OMg3W tetrahedra, corners with two equivalent OMg3W trigonal pyramids, edges with two equivalent OMg3W2 trigonal bipyramids, and an edgeedge with one OMg3W trigonal pyramid. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent W2+ atoms. In the seventh O2- site, O2- is bonded to three Mg2+ and one W2+ atom to form distorted corner-sharing OMg3W trigonal pyramids. In the eighth O2- site, O2- is bonded to three Mg2+ and one W2+ atom to form distorted OMg3W trigonal pyramids that share corners with two equivalent OMg3W tetrahedra, corners with two equivalent OMg3W2 trigonal bipyramids, corners with three OMg3W trigonal pyramids, and an edgeedge with one OMg3W2 trigonal bipyramid.