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Title: Materials Data on CaV2O4 by Materials Project

Abstract

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 sixmore » 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.« less

Publication Date:
Other Number(s):
mvc-11563
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CaV2O4; Ca-O-V
OSTI Identifier:
1318232
DOI:
https://doi.org/10.17188/1318232

Citation Formats

The Materials Project. Materials Data on CaV2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318232.
The Materials Project. Materials Data on CaV2O4 by Materials Project. United States. doi:https://doi.org/10.17188/1318232
The Materials Project. 2020. "Materials Data on CaV2O4 by Materials Project". United States. doi:https://doi.org/10.17188/1318232. https://www.osti.gov/servlets/purl/1318232. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1318232,
title = {Materials Data on CaV2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1318232},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}