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Title: Materials Data on CaVO3 by Materials Project

Abstract

CaVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All Ca–O bond lengths are 2.71 Å. V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.92 Å. O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent V4+ atoms.

Publication Date:
Other Number(s):
mp-1016853
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; CaVO3; Ca-O-V
OSTI Identifier:
1349446
DOI:
https://doi.org/10.17188/1349446

Citation Formats

The Materials Project. Materials Data on CaVO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1349446.
The Materials Project. Materials Data on CaVO3 by Materials Project. United States. doi:https://doi.org/10.17188/1349446
The Materials Project. 2020. "Materials Data on CaVO3 by Materials Project". United States. doi:https://doi.org/10.17188/1349446. https://www.osti.gov/servlets/purl/1349446. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1349446,
title = {Materials Data on CaVO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All Ca–O bond lengths are 2.71 Å. V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.92 Å. O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent V4+ atoms.},
doi = {10.17188/1349446},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}