U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaV8O24 by Materials Project
Abstract
CaV8O22O2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of two water molecules and one CaV8O22 sheet oriented in the (1, 0, 0) direction. In the CaV8O22 sheet, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.37 Å. There are eight inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.61–2.03 Å. In the second V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–2.04 Å. In the third V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–2.04 Å. In the fourth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.67–2.03 Å. In the fifth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging frommore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1227738
- 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; CaV8O24; Ca-O-V
- OSTI Identifier:
- 1730569
- DOI:
- https://doi.org/10.17188/1730569
Citation Formats
The Materials Project. Materials Data on CaV8O24 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1730569.
The Materials Project. Materials Data on CaV8O24 by Materials Project. United States. doi:https://doi.org/10.17188/1730569
The Materials Project. 2020.
"Materials Data on CaV8O24 by Materials Project". United States. doi:https://doi.org/10.17188/1730569. https://www.osti.gov/servlets/purl/1730569. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1730569,
title = {Materials Data on CaV8O24 by Materials Project},
author = {The Materials Project},
abstractNote = {CaV8O22O2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of two water molecules and one CaV8O22 sheet oriented in the (1, 0, 0) direction. In the CaV8O22 sheet, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.37 Å. There are eight inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.61–2.03 Å. In the second V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–2.04 Å. In the third V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–2.04 Å. In the fourth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.67–2.03 Å. In the fifth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.57 Å. In the sixth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.52 Å. In the seventh V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.66–2.58 Å. In the eighth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.61–2.06 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the second O site, O is bonded in a distorted T-shaped geometry to three V atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to three V atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to three V atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two V atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to three V atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to three V atoms. In the ninth O site, O is bonded in a single-bond geometry to one V atom. In the tenth O site, O is bonded in a single-bond geometry to one V atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one V atom. In the twelfth O site, O is bonded in a single-bond geometry to one V atom. In the thirteenth O site, O is bonded in a single-bond geometry to one V atom. In the fourteenth O site, O is bonded in a single-bond geometry to one V atom. In the fifteenth O site, O is bonded in a single-bond geometry to one V atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one V atom. In the seventeenth O site, O is bonded in a distorted T-shaped geometry to three V atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to three V atoms. In the nineteenth O site, O is bonded in a 3-coordinate geometry to three V atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to three V atoms. In the twenty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca and one O atom. The O–O bond length is 1.37 Å. In the twenty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca and one O atom.},
doi = {10.17188/1730569},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.