U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaVBiO6 by Materials Project
Abstract
CaVBiO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.91 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent BiO6 pentagonal pyramids. There are a spread of V–O bond distances ranging from 1.69–1.83 Å. Bi5+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with two equivalent VO4 tetrahedra and edges with two equivalent BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Bi5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one V5+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalentmore »
- Publication Date:
- Other Number(s):
- mvc-14106
- 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; Bi-Ca-O-V; CaVBiO6; crystal structure
- OSTI Identifier:
- 1319042
- DOI:
- https://doi.org/10.17188/1319042
Citation Formats
Materials Data on CaVBiO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1319042.
Materials Data on CaVBiO6 by Materials Project. United States. doi:https://doi.org/10.17188/1319042
2020.
"Materials Data on CaVBiO6 by Materials Project". United States. doi:https://doi.org/10.17188/1319042. https://www.osti.gov/servlets/purl/1319042. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1319042,
title = {Materials Data on CaVBiO6 by Materials Project},
abstractNote = {CaVBiO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.91 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent BiO6 pentagonal pyramids. There are a spread of V–O bond distances ranging from 1.69–1.83 Å. Bi5+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with two equivalent VO4 tetrahedra and edges with two equivalent BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Bi5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one V5+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Bi5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ca2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one V5+ atom.},
doi = {10.17188/1319042},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}