Materials Data on CaV2O4 by Materials Project

Abstract

CaV2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 VO6 octahedra and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Ca–O bond distances ranging from 2.34–2.47 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six VO6 octahedra and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Ca–O bond distances ranging from 2.33–2.47 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.45 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.49 Å. There are eight inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three 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 2.02–2.16 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three 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 2.02–2.13 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three 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 2.01–2.17 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three 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 2.02–2.15 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share edges with six VO6 octahedra and edges with two CaO6 pentagonal pyramids. There are a spread of V–O bond distances ranging from 2.03–2.13 Å. In the sixth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share edges with six VO6 octahedra and edges with two CaO6 pentagonal pyramids. There are a spread of V–O bond distances ranging from 2.04–2.09 Å. In the seventh V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share edges with six VO6 octahedra and edges with two CaO6 pentagonal pyramids. There are a spread of V–O bond distances ranging from 2.04–2.11 Å. In the eighth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share edges with six VO6 octahedra and edges with two CaO6 pentagonal pyramids. There are a spread of V–O bond distances ranging from 2.02–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 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 distorted OCaV3 trigonal pyramids that share corners with four OCa2V3 trigonal bipyramids, corners with three OCaV3 trigonal pyramids, edges with four OCa2V3 trigonal bipyramids, and an edgeedge with one OCaV3 trigonal pyramid. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three V3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three V3+ atoms. In the fifth O2- site, O2- is bonded to one Ca2+ and three V3+ atoms to form OCaV3 trigonal pyramids that share corners with four OCa2V3 trigonal bipyramids, corners with three OCaV3 trigonal pyramids, and edges with four OCa2V3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to one Ca2+ and three V3+ atoms to form OCaV3 trigonal pyramids that share corners with four OCa2V3 trigonal bipyramids, corners with four OCaV3 trigonal pyramids, edges with four OCa2V3 trigonal bipyramids, and an edgeedge with one OCaV3 trigonal pyramid. In the seventh O2- site, O2- is bonded to one Ca2+ and three V3+ atoms to form OCaV3 trigonal pyramids that share corners with four OCa2V3 trigonal bipyramids, corners with three OCaV3 trigonal pyramids, and edges with four OCa2V3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to one Ca2+ and three V3+ atoms to form OCaV3 trigonal pyramids that share corners with four OCa2V3 trigonal bipyramids, corners with five OCaV3 trigonal pyramids, and edges with four OCa2V3 trigonal bipyramids. In the ninth O2- site, O2- is bonded to two Ca2+ and three V3+ atoms to form OCa2V3 trigonal bipyramids that share corners with five OCa2V3 trigonal bipyramids, corners with two OCaV3 trigonal pyramids, edges with four OCa2V3 trigonal bipyramids, and edges with two OCaV3 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Ca2+ and three V3+ atoms to form OCa2V3 trigonal bipyramids that share corners with five OCa2V3 trigonal bipyramids, corners with two OCaV3 trigonal pyramids, edges with four OCa2V3 trigonal bipyramids, and edges with three OCaV3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Ca2+ and three V3+ atoms to form OCa2V3 trigonal bipyramids that share corners with five OCa2V3 trigonal bipyramids, corners with three OCaV3 trigonal pyramids, edges with four OCa2V3 trigonal bipyramids, and edges with two OCaV3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Ca2+ and three V3+ atoms to form OCa2V3 trigonal bipyramids that share corners with five OCa2V3 trigonal bipyramids, corners with three OCaV3 trigonal pyramids, edges with four OCa2V3 trigonal bipyramids, and edges with three OCaV3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Ca2+ and three V3+ atoms to form OCa2V3 trigonal bipyramids that share corners with five OCa2V3 trigonal bipyramids, corners with three OCaV3 trigonal pyramids, edges with four OCa2V3 trigonal bipyramids, and edges with two OCaV3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to two Ca2+ and three V3+ atoms to form OCa2V3 trigonal bipyramids that share corners with five OCa2V3 trigonal bipyramids, corners with three OCaV3 trigonal pyramids, edges with four OCa2V3 trigonal bipyramids, and edges with three OCaV3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Ca2+ and three V3+ atoms to form OCa2V3 trigonal bipyramids that share corners with five OCa2V3 trigonal bipyramids, corners with two OCaV3 trigonal pyramids, edges with four OCa2V3 trigonal bipyramids, and edges with two OCaV3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Ca2+ and three V3+ atoms to form OCa2V3 trigonal bipyramids that share corners with five OCa2V3 trigonal bipyramids, corners with two OCaV3 trigonal pyramids, edges with four OCa2V3 trigonal bipyramids, and edges with three OCaV3 trigonal pyramids.