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DOE OSTI2020

Materials Data on CaV2O5 by Materials Project

CaV2O5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.57 Å. V4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent V4+ atoms to form corner-sharing OCa2V2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent V4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one V4+ atom.

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Materials Data on CaV3O7 by Materials Project

CaV3O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.52 Å. There are two inequivalent V4+ sites. In the first V4+ site, 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. In the second V4+ site, V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one V4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one V4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three V4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three V4+ atoms.

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Materials Data on CaV2O4 by Materials Project

CaV2O4 is Spinel structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Ca–O bond distances ranging from 2.19–2.21 Å. 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 CaO4 tetrahedra and edges with six VO6 octahedra. There are four shorter (2.07 Å) and two longer (2.12 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 CaO4 tetrahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 2.07–2.10 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six VO6 octahedra. There are four shorter (2.07 Å) and two longer (2.11 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 CaO4 tetrahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 2.05–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three V3+ atoms to form a mixture of distorted edge and corner-sharing OCaV3 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+ and three V3+ atoms to form a mixture of distorted edge and corner-sharing OCaV3 tetrahedra. In the third O2- site, O2- is bonded to one Ca2+ and three V3+ atoms to form a mixture of distorted edge and corner-sharing OCaV3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+ and three V3+ atoms to form a mixture of distorted edge and corner-sharing OCaV3 tetrahedra.

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DOE OSTI2020

Materials Data on CaV4O8 by Materials Project

CaV4O8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.42 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There is two shorter (1.99 Å) and four longer (2.00 Å) V–O bond length. In the second V+3.50+ site, V+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing VO6 octahedra. All V–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+3.50+ atoms.

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Materials Data on CaV2O6 by Materials Project

Ca(VO3)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.64 Å. V5+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–39°. There are a spread of V–O bond distances ranging from 1.73–2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent V5+ atoms.

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Materials Data on CaV4O8 by Materials Project

CaV4O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.31 Å) and one longer (2.45 Å) Ca–O bond lengths. There are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of V–O bond distances ranging from 1.82–2.06 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of V–O bond distances ranging from 1.82–2.17 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–O bond distances ranging from 1.90–2.08 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of V–O bond distances ranging from 1.96–2.20 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three V+3.50+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+ and three V+3.50+ atoms to form distorted OCaV3 trigonal pyramids that share corners with two equivalent OCaV3 trigonal pyramids, edges with two equivalent OCa2V3 square pyramids, and edges with two equivalent OCa2V3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+3.50+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and three V+3.50+ atoms to form distorted OCa2V3 trigonal bipyramids that share corners with two equivalent OCa2V3 square pyramids, an edgeedge with one OCa2V3 square pyramid, edges with two equivalent OCa2V3 trigonal bipyramids, and edges with two equivalent OCaV3 trigonal pyramids. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and three V+3.50+ atoms to form OCa2V3 square pyramids that share corners with two equivalent OCa2V3 trigonal bipyramids, edges with two equivalent OCa2V3 square pyramids, an edgeedge with one OCa2V3 trigonal bipyramid, and edges with two equivalent OCaV3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+3.50+ atoms.

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Materials Data on CaV2O4 by Materials Project

CaV2O4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with five VO6 octahedra, edges with five VO6 octahedra, edges with two equivalent CaO6 pentagonal pyramids, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 13–52°. There are a spread of Ca–O bond distances ranging from 2.26–2.46 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra, corners with three equivalent CaO6 pentagonal pyramids, edges with four equivalent VO6 octahedra, and edges with three equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of V–O bond distances ranging from 1.99–2.19 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four equivalent VO6 octahedra, corners with two equivalent CaO6 pentagonal pyramids, edges with four equivalent VO6 octahedra, edges with two equivalent CaO6 pentagonal pyramids, and a faceface with one CaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of V–O bond distances ranging from 2.01–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three V3+ atoms to form distorted OCaV3 trigonal pyramids that share corners with three OCa2V3 square pyramids, corners with two equivalent OCaV3 trigonal pyramids, and edges with five OCa2V3 square pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three V3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent V3+ atoms to form OCa2V3 square pyramids that share corners with two equivalent OCa2V3 square pyramids, corners with two equivalent OCaV3 trigonal pyramids, edges with five OCa2V3 square pyramids, and edges with three equivalent OCaV3 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent V3+ atoms to form distorted OCa2V3 square pyramids that share corners with two equivalent OCa2V3 square pyramids, a cornercorner with one OCaV3 trigonal pyramid, edges with five OCa2V3 square pyramids, and edges with two equivalent OCaV3 trigonal pyramids.

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DOE OSTI2020

Materials Data on CaV2O4 by Materials Project

CaV2O4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent VO6 octahedra and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are two shorter (2.35 Å) and four longer (2.43 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.37 Å) and four longer (2.43 Å) Ca–O bond lengths. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent CaO6 pentagonal pyramids, edges with six VO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 2.02–2.12 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share edges with six VO6 octahedra and edges with two equivalent CaO6 pentagonal pyramids. There are four shorter (2.04 Å) and two longer (2.13 Å) V–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three V3+ atoms. In the second O2- site, O2- is bonded to one Ca2+ and three V3+ atoms to form OCaV3 trigonal pyramids that share corners with four equivalent OCa2V3 trigonal bipyramids, corners with three equivalent OCaV3 trigonal pyramids, and edges with four equivalent OCa2V3 trigonal bipyramids. In the third O2- site, O2- is bonded to two Ca2+ and three V3+ atoms to form OCa2V3 trigonal bipyramids that share corners with five equivalent OCa2V3 trigonal bipyramids, corners with two equivalent OCaV3 trigonal pyramids, edges with four equivalent OCa2V3 trigonal bipyramids, and edges with two equivalent OCaV3 trigonal pyramids.

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DOE OSTI2020

Materials Data on CaVO3 by Materials Project

CaVO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.72 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.69 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of V–O bond distances ranging from 1.92–1.99 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There is two shorter (1.91 Å) and four longer (1.98 Å) V–O bond length. In the third V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of V–O bond distances ranging from 1.92–2.02 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of V–O bond distances ranging from 1.88–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two V4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two V4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two V4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two V4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two V4+ atoms.

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Materials Data on Ca2V2O5 by Materials Project

Ca2V2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.78 Å. V3+ is bonded to five O2- atoms to form corner-sharing VO5 square pyramids. There is one shorter (1.97 Å) and four longer (2.00 Å) V–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent V3+ atoms to form distorted OCa4V2 octahedra that share corners with eight equivalent OCa2V2 tetrahedra, edges with two equivalent OCa4V2 octahedra, and edges with two equivalent OCa2V2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent V3+ atoms to form distorted OCa2V2 tetrahedra that share corners with four equivalent OCa4V2 octahedra, corners with four equivalent OCa2V2 tetrahedra, and an edgeedge with one OCa4V2 octahedra. The corner-sharing octahedra tilt angles range from 10–78°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent V3+ atoms.

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Materials Data on CaVO2 by Materials Project

CaVO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with six VO5 trigonal bipyramids, an edgeedge with one VO5 trigonal bipyramid, edges with two equivalent CaO5 trigonal bipyramids, and a faceface with one VO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.29–2.36 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.20–2.32 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four equivalent CaO5 trigonal bipyramids, corners with four equivalent VO5 trigonal bipyramids, an edgeedge with one CaO5 trigonal bipyramid, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 2.08–2.28 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 CaO5 trigonal bipyramids, corners with four equivalent VO5 trigonal bipyramids, edges with two equivalent VO5 trigonal bipyramids, and a faceface with one CaO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 2.07–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three V2+ atoms to form distorted OCaV3 tetrahedra that share corners with two equivalent OCaV3 tetrahedra, corners with eight OCa2V3 trigonal bipyramids, and edges with three OCa3V2 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three V2+ atoms to form OCa2V3 trigonal bipyramids that share corners with four equivalent OCaV3 tetrahedra, corners with four equivalent OCa3V2 trigonal bipyramids, and edges with five OCa2V3 trigonal bipyramids. In the third O2- site, O2- is bonded to three Ca2+ and two equivalent V2+ atoms to form distorted OCa3V2 trigonal bipyramids that share corners with four equivalent OCaV3 tetrahedra, corners with three equivalent OCa3V2 trigonal bipyramids, an edgeedge with one OCaV3 tetrahedra, and edges with five OCa2V3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Ca2+ and two equivalent V2+ atoms to form distorted OCa3V2 trigonal bipyramids that share corners with seven OCa2V3 trigonal bipyramids, edges with two equivalent OCaV3 tetrahedra, and edges with four OCa2V3 trigonal bipyramids.

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DOE OSTI2020

Materials Data on CaVO3 by Materials Project

CaVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All Ca–O bond lengths are 2.71 Å. V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.92 Å. O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent V4+ atoms.

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Materials Data on CaV2O4 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

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Materials Data on CaV5O7 by Materials Project

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