U.S. Department of EnergyOffice of Scientific and Technical Information
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.
- Publication Date:
- Other Number(s):
- mvc-3446
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ca-F-V; CaVF4; crystal structure
- OSTI Identifier:
- 1320574
- DOI:
- https://doi.org/10.17188/1320574
Citation Formats
Materials Data on CaVF4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1320574.
Materials Data on CaVF4 by Materials Project. United States. doi:https://doi.org/10.17188/1320574
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 04:00:00 UTC 2020
@article{osti_1320574,
title = {Materials Data on CaVF4 by 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}
}