Materials Data on MgV2O4 by Materials Project

Abstract

MgV2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. All Mg–O bond lengths are 2.00 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three VO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.11 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Mg–O bond distances ranging from 1.99–2.02 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four VO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five VO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.11 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six VO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent VO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six VO4 tetrahedra, edges with two MgO6 octahedra, and edges with four VO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five VO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five VO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.13 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six VO4 tetrahedra, edges with two MgO6 octahedra, and edges with four VO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.12 Å. There are twelve inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three MgO4 tetrahedra, corners with three VO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.10 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent VO4 tetrahedra, edges with two MgO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.11 Å. In the third V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six MgO6 octahedra and corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There is three shorter (1.95 Å) and one longer (1.97 Å) V–O bond length. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four VO4 tetrahedra, edges with three MgO6 octahedra, and edges with three VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.09 Å. In the fifth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is one shorter (1.93 Å) and three longer (1.97 Å) V–O bond length. In the sixth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six MgO6 octahedra and corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of V–O bond distances ranging from 1.94–1.98 Å. In the seventh V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four MgO6 octahedra. There are a spread of V–O bond distances ranging from 2.04–2.08 Å. In the eighth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six MgO6 octahedra and corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of V–O bond distances ranging from 1.93–2.00 Å. In the ninth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five VO4 tetrahedra, edges with three MgO6 octahedra, and edges with three VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. In the tenth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six MgO6 octahedra and corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of V–O bond distances ranging from 1.94–1.99 Å. In the eleventh V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent VO4 tetrahedra, edges with two MgO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.11 Å. In the twelfth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is one shorter (1.94 Å) and three longer (1.97 Å) V–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two V3+ atoms. In the second O2- site, O2- is bonded to two Mg2+ and two equivalent V3+ atoms to form distorted corner-sharing OMg2V2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the fourth O2- site, O2- is bonded to four V3+ atoms to form distorted OV4 trigonal pyramids that share corners with four OMg2V2 trigonal pyramids and edges with three OMgV3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two V3+ atoms. In the sixth O2- site, O2- is bonded to one Mg2+ and three V3+ atoms to form distorted OMgV3 trigonal pyramids that share corners with four OMg2V2 trigonal pyramids and edges with three OMgV3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the eighth O2- site, O2- is bonded to one Mg2+ and three V3+ atoms to form distorted OMgV3 trigonal pyramids that share corners with three equivalent OMg2V2 trigonal pyramids and edges with three OV4 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two V3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two V3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two V3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two V3+ atoms. In the nineteenth O2- site, O2- is bonded to two Mg2+ and two equivalent V3+ atoms to form distorted corner-sharing OMg2V2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four V3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Mg2+ and three V3+ atoms to form distorted corner-sharing OMgV3 trigonal pyramids.