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Title: Materials Data on CaVO3 by Materials Project

Abstract

CaVO3 is Orthorhombic Perovskite structured and 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 in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.72 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.69 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of V–O bond distances ranging from 1.92–1.99 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There is two shorter (1.91 Å) and four longer (1.98 Å) V–O bond length. In the third V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of V–O bond distances ranging from 1.92–2.02 Å. In themore » fourth V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of V–O bond distances ranging from 1.88–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two V4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two V4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two V4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two V4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two V4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mvc-13158
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; CaVO3; Ca-O-V
OSTI Identifier:
1318793
DOI:
https://doi.org/10.17188/1318793

Citation Formats

The Materials Project. Materials Data on CaVO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318793.
The Materials Project. Materials Data on CaVO3 by Materials Project. United States. doi:https://doi.org/10.17188/1318793
The Materials Project. 2020. "Materials Data on CaVO3 by Materials Project". United States. doi:https://doi.org/10.17188/1318793. https://www.osti.gov/servlets/purl/1318793. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1318793,
title = {Materials Data on CaVO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaVO3 is Orthorhombic Perovskite structured and 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 in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.72 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.69 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of V–O bond distances ranging from 1.92–1.99 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There is two shorter (1.91 Å) and four longer (1.98 Å) V–O bond length. In the third V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of V–O bond distances ranging from 1.92–2.02 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of V–O bond distances ranging from 1.88–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two V4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two V4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two V4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two V4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two V4+ atoms.},
doi = {10.17188/1318793},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}