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DOE OSTI2020

Materials Data on MgV2O4 by Materials Project

MgV2O4 is Spinel structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are three shorter (2.00 Å) and one longer (2.01 Å) Mg–O bond lengths. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six VO6 octahedra. There are four shorter (2.06 Å) and two longer (2.07 Å) V–O bond lengths. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 2.05–2.07 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six VO6 octahedra. There are four shorter (2.06 Å) and two longer (2.07 Å) V–O bond lengths. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six VO6 octahedra. There are four shorter (2.06 Å) and two longer (2.07 Å) V–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three V3+ atoms to form a mixture of distorted edge and corner-sharing OMgV3 trigonal pyramids. In the second O2- site, O2- is bonded to one Mg2+ and three V3+ atoms to form a mixture of distorted edge and corner-sharing OMgV3 trigonal pyramids. In the third O2- site, O2- is bonded to one Mg2+ and three V3+ atoms to form a mixture of distorted edge and corner-sharing OMgV3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Mg2+ and three V3+ atoms to form a mixture of distorted edge and corner-sharing OMgV3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgV2O5 by Materials Project

MgV2O5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.33 Å. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent V4+ atoms to form corner-sharing OMg2V2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three equivalent V4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3V2O8 by Materials Project

Mg3(VO4)2 crystallizes in the orthorhombic Cmce 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 MgO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with four equivalent MgO6 octahedra. There are two shorter (2.06 Å) and four longer (2.15 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.18 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of V–O bond distances ranging from 1.73–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one V5+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2V2O5 by Materials Project

Mg2V2O5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.07 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.07 Å. In the third Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.71 Å. In the fourth Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted corner-sharing MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.06 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.92–2.38 Å. In the second V3+ site, V3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.92–2.41 Å. In the third V3+ site, V3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.92–2.39 Å. In the fourth V3+ site, V3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.91–2.39 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mg2+ and two V3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two V3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two V3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two V3+ atoms to form a mixture of distorted corner and edge-sharing OMg2V2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Mg2+ and two equivalent V3+ atoms to form a mixture of corner and edge-sharing OMg2V2 tetrahedra. In the sixth O2- site, O2- is bonded to two Mg2+ and two equivalent V3+ atoms to form a mixture of corner and edge-sharing OMg2V2 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Mg2+ and two V3+ atoms to form a mixture of distorted corner and edge-sharing OMg2V2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Mg2+ and two equivalent V3+ atoms to form a mixture of corner and edge-sharing OMg2V2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two V3+ atoms. In the tenth O2- site, O2- is bonded to two Mg2+ and two equivalent V3+ atoms to form a mixture of corner and edge-sharing OMg2V2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgVO2 by Materials Project

Mg1VO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with two equivalent VO5 trigonal bipyramids, edges with two equivalent MgO5 trigonal bipyramids, and a faceface with one VO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.01–2.17 Å. In the second Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.06 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 2.05–2.18 Å. In the second V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent MgO5 trigonal bipyramids, edges with two equivalent VO5 trigonal bipyramids, and a faceface with one MgO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.99–2.15 Å. There are four 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 four equivalent OMg2V3 square pyramids, corners with two equivalent OMgV3 tetrahedra, corners with four equivalent 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 four equivalent OMgV3 tetrahedra, edges with two equivalent OMg2V3 square pyramids, and edges with two equivalent OMg3V2 trigonal bipyramids. In the third O2- site, O2- is bonded to three Mg2+ and two equivalent V2+ atoms to form distorted OMg3V2 trigonal bipyramids that share corners with four equivalent OMgV3 tetrahedra, edges with two equivalent OMg2V3 square pyramids, an edgeedge with one OMgV3 tetrahedra, and edges with two equivalent OMg3V2 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent V2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgV2O4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgV2O4 by Materials Project

MgV2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 56–60°. There are a spread of Mg–O bond distances ranging from 1.99–2.02 Å. In the second 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 2.07–2.13 Å. In the third 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 2.08–2.12 Å. In the fourth 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 2.08–2.15 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 VO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.11 Å. In the sixth 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. 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 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 second 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 56–59°. There are a spread of V–O bond distances ranging from 1.93–1.98 Å. In the third 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 1.99–2.13 Å. 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 2.04–2.07 Å. In the fifth 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 2.05–2.07 Å. 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 2.02–2.09 Å. In the eighth 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 2.03–2.08 Å. In the ninth 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 1.92–1.98 Å. In the tenth 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 2.03–2.09 Å. In the eleventh 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 55–58°. There are a spread of V–O bond distances ranging from 1.93–1.98 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 are a spread of V–O bond distances ranging from 1.94–1.98 Å. 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 in a distorted rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two V3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the fifth O2- site, O2- is bonded to two Mg2+ and two V3+ atoms to form distorted corner-sharing OMg2V2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. 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 in a distorted rectangular see-saw-like geometry to two Mg2+ and two V3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two V3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three 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 to two Mg2+ and two V3+ atoms to form distorted corner-sharing OMg2V2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two V3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two V3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two V3+ atoms. In the seventeenth O2- site, O2- is bonded to two Mg2+ and two V3+ atoms to form distorted corner-sharing OMg2V2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two V3+ atoms. In the twenty-first O2- site, O2- is bonded to four V3+ atoms to form distorted OV4 trigonal pyramids that share corners with three OMg2V2 trigonal pyramids and edges with two OMgV3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Mg2+ and three V3+ atoms to form distorted OMgV3 trigonal pyramids that share corners with three OMg2V2 trigonal pyramids and edges with two OMgV3 trigonal pyramids. In the twenty-third 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 two OV4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgV3O8 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgV3O8 by Materials Project

MgV3O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with five VO4 tetrahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Mg–O bond distances ranging from 2.00–2.23 Å. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent VO6 octahedra, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–54°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent VO6 octahedra, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–69°. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with five VO4 tetrahedra, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of V–O bond distances ranging from 1.85–2.17 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Mg2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent V+4.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two V+4.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two V+4.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two V+4.67+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one V+4.67+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgV3O8 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2V3O8 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2V3O8 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgV2O4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3V2O7 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2V3O8 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3V2O6 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗