Materials Data on MgW2O5 by Materials Project

Abstract

MgW2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four equivalent WO6 octahedra, corners with three WO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with two equivalent WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Mg–O bond distances ranging from 2.03–2.36 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent WO6 octahedra, corners with three WO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with two equivalent WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Mg–O bond distances ranging from 2.06–2.28 Å. There are four inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to five O2- atoms to form distorted WO5 trigonal bipyramids that share a cornercorner with one WO6 octahedra, corners with three MgO6 octahedra, corners with two equivalent WO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with two equivalent WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 28–63°. There are a spread of W–O bond distances ranging from 1.94–2.25 Å. In the second W4+ site, W4+ is bonded to five O2- atoms to form distorted WO5 trigonal bipyramids that share a cornercorner with one WO6 octahedra, corners with three MgO6 octahedra, corners with two equivalent WO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with two equivalent WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of W–O bond distances ranging from 1.86–2.16 Å. In the third W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one WO5 trigonal bipyramid, and edges with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of W–O bond distances ranging from 1.96–2.09 Å. In the fourth W4+ site, W4+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one WO5 trigonal bipyramid, and edges with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of W–O bond distances ranging from 1.96–2.20 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two W4+ atoms to form distorted OMg2W2 trigonal pyramids that share corners with two equivalent OMg2W2 trigonal pyramids and edges with two equivalent OMgW3 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two W4+ atoms to form distorted corner-sharing OMg2W2 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three W4+ atoms. In the fourth O2- site, O2- is bonded to one Mg2+ and three W4+ atoms to form a mixture of distorted corner and edge-sharing OMgW3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent W4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent W4+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one W4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one W4+ atom.