Materials Data on MgVO2 by Materials Project

Abstract

Mg1VO2 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 five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with four MgO4 tetrahedra, edges with two equivalent MgO5 trigonal bipyramids, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.06 Å) and two longer (2.18 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with four MgO4 tetrahedra, edges with two equivalent MgO5 trigonal bipyramids, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mg–O bond distances ranging from 2.07–2.17 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent MgO4 tetrahedra, corners with four MgO5 trigonal bipyramids, and edges with three VO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There is three shorter (1.98 Å) and one longer (2.00 Å) Mg–O bond length. In the fourth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent MgO4 tetrahedra, corners with four MgO5 trigonal bipyramids, and edges with three VO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There is three shorter (1.98 Å) and one longer (1.99 Å) Mg–O bond length. There are four inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.98–2.19 Å. In the second V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, edges with four VO6 octahedra, edges with three MgO4 tetrahedra, and a faceface with one MgO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 2.18–2.30 Å. In the third V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, edges with four VO6 octahedra, edges with three MgO4 tetrahedra, and a faceface with one MgO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 2.18–2.28 Å. In the fourth V2+ site, V2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.19 Å) V–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three V2+ atoms to form distorted OMgV3 tetrahedra that share corners with three OMg2V3 square pyramids, corners with two equivalent OMgV3 tetrahedra, corners with four OMg3V2 trigonal bipyramids, and an edgeedge with one OMg3V2 trigonal bipyramid. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three V2+ atoms to form OMg2V3 square pyramids that share corners with three OMgV3 tetrahedra, corners with two equivalent OMg3V2 trigonal bipyramids, and edges with four OMg2V3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Mg2+ and three V2+ atoms to form OMg2V3 square pyramids that share corners with three OMgV3 tetrahedra, corners with two equivalent OMg3V2 trigonal bipyramids, and edges with four OMg2V3 square pyramids. In the fourth O2- site, O2- is bonded to one Mg2+ and three V2+ atoms to form distorted OMgV3 tetrahedra that share corners with three OMg2V3 square pyramids, corners with two equivalent OMgV3 tetrahedra, corners with four OMg3V2 trigonal bipyramids, and an edgeedge with one OMg3V2 trigonal bipyramid. In the fifth O2- site, O2- is bonded to three Mg2+ and two equivalent V2+ atoms to form distorted OMg3V2 trigonal bipyramids that share corners with two equivalent OMg2V3 square pyramids, corners with four OMgV3 tetrahedra, an edgeedge with one OMgV3 tetrahedra, and edges with two equivalent OMg3V2 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent V2+ atoms. In the seventh O2- site, O2- is bonded to three Mg2+ and two equivalent V2+ atoms to form distorted OMg3V2 trigonal bipyramids that share corners with two equivalent OMg2V3 square pyramids, corners with four OMgV3 tetrahedra, an edgeedge with one OMgV3 tetrahedra, and edges with two equivalent OMg3V2 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent V2+ atoms.