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Title: Materials Data on CaVF4 by Materials Project

Abstract

CaVF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.26–2.53 Å. V2+ is bonded to six F1- atoms to form distorted corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of V–F bond distances ranging from 2.04–2.29 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one V2+ atom. In the second F1- site, F1- is bonded to two equivalent Ca2+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing FCa2V2 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mvc-3446
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; CaVF4; Ca-F-V
OSTI Identifier:
1320574
DOI:
https://doi.org/10.17188/1320574

Citation Formats

The Materials Project. Materials Data on CaVF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1320574.
The Materials Project. Materials Data on CaVF4 by Materials Project. United States. doi:https://doi.org/10.17188/1320574
The Materials Project. 2020. "Materials Data on CaVF4 by Materials Project". United States. doi:https://doi.org/10.17188/1320574. https://www.osti.gov/servlets/purl/1320574. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1320574,
title = {Materials Data on CaVF4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaVF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.26–2.53 Å. V2+ is bonded to six F1- atoms to form distorted corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of V–F bond distances ranging from 2.04–2.29 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one V2+ atom. In the second F1- site, F1- is bonded to two equivalent Ca2+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing FCa2V2 tetrahedra.},
doi = {10.17188/1320574},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}