U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaVO2 by Materials Project
Abstract
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 trigonalmore »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-5170
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; CaVO2; Ca-O-V
- OSTI Identifier:
- 1321295
- DOI:
- https://doi.org/10.17188/1321295
Citation Formats
The Materials Project. Materials Data on CaVO2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1321295.
The Materials Project. Materials Data on CaVO2 by Materials Project. United States. doi:https://doi.org/10.17188/1321295
The Materials Project. 2020.
"Materials Data on CaVO2 by Materials Project". United States. doi:https://doi.org/10.17188/1321295. https://www.osti.gov/servlets/purl/1321295. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1321295,
title = {Materials Data on CaVO2 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1321295},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}