DOI: 10.17188/1321514
title: Materials Data on CaV2O4 by Materials Project

description: CaV2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of Ca–O bond distances ranging from 2.18–2.26 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six VO4 tetrahedra, edges with two CaO6 octahedra, and edges with four VO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.36 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four VO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five VO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.33 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six VO4 tetrahedra, edges with two CaO6 octahedra, and edges with four VO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.32 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six VO4 tetrahedra, edges with two CaO6 octahedra, and edges with four VO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.29 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five VO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five VO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.22–2.31 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 CaO4 tetrahedra, corners with four VO4 tetrahedra, edges with three CaO6 octahedra, and edges with three VO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.17 Å. In the second V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six CaO6 octahedra and corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of V–O bond distances ranging from 1.95–2.01 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent VO4 tetrahedra, edges with two CaO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.96–2.20 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four VO4 tetrahedra, edges with three CaO6 octahedra, and edges with three VO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.20 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 CaO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.16 Å. In the sixth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six CaO6 octahedra and corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of V–O bond distances ranging from 1.94–2.01 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 CaO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.17 Å. In the eighth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five VO4 tetrahedra, edges with three CaO6 octahedra, and edges with three VO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.23 Å. In the ninth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six CaO6 octahedra and corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of V–O bond distances ranging from 1.93–2.05 Å. In the tenth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five VO4 tetrahedra, edges with three CaO6 octahedra, and edges with three VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.20 Å. In the eleventh V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six CaO6 octahedra and corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of V–O bond distances ranging from 1.94–2.03 Å. In the twelfth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of V–O bond distances ranging from 1.95–2.04 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing OCa2V2 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three V3+ atoms. In the third O2- site, O2- is bonded to two Ca2+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing OCa2V2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three V3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two V3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three V3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three V3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two V3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two V3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three V3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three V3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two V3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two V3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three V3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two V3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two V3+ atoms. In the seventeenth O2- site, O2- is bonded to two Ca2+ and two V3+ atoms to form distorted corner-sharing OCa2V2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three V3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three V3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two V3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three V3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three V3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three V3+ atoms.