U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca5V3ClO12 by Materials Project
Abstract
Ca5V3O12Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.39 Å) and three longer (2.46 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.48 Å. Both Ca–Cl bond lengths are 3.11 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one V5+ atom. In the second O2- site, O2- is bonded to three Ca2+ and one V5+ atom to form distorted OCa3V tetrahedra that share corners with two equivalent ClCa6 octahedra and edges with two equivalent OCa3V tetrahedra. The corner-sharing octahedral tilt angles are 37°. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one V5+ atom. Cl1- ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1202595
- 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; Ca5V3ClO12; Ca-Cl-O-V
- OSTI Identifier:
- 1662268
- DOI:
- https://doi.org/10.17188/1662268
Citation Formats
The Materials Project. Materials Data on Ca5V3ClO12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1662268.
The Materials Project. Materials Data on Ca5V3ClO12 by Materials Project. United States. doi:https://doi.org/10.17188/1662268
The Materials Project. 2020.
"Materials Data on Ca5V3ClO12 by Materials Project". United States. doi:https://doi.org/10.17188/1662268. https://www.osti.gov/servlets/purl/1662268. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1662268,
title = {Materials Data on Ca5V3ClO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5V3O12Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.39 Å) and three longer (2.46 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.48 Å. Both Ca–Cl bond lengths are 3.11 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one V5+ atom. In the second O2- site, O2- is bonded to three Ca2+ and one V5+ atom to form distorted OCa3V tetrahedra that share corners with two equivalent ClCa6 octahedra and edges with two equivalent OCa3V tetrahedra. The corner-sharing octahedral tilt angles are 37°. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one V5+ atom. Cl1- is bonded to six equivalent Ca2+ atoms to form distorted ClCa6 octahedra that share corners with six equivalent OCa3V tetrahedra and faces with two equivalent ClCa6 octahedra.},
doi = {10.17188/1662268},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}