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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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

36 MATERIALS SCIENCE↗