U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaVCdP2O9 by Materials Project
Abstract
BaVCdP2O9 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.20 Å. V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.63–2.04 Å. Cd2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.21–2.76 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinatemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-699566
- 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; BaVCdP2O9; Ba-Cd-O-P-V
- OSTI Identifier:
- 1285538
- DOI:
- https://doi.org/10.17188/1285538
Citation Formats
The Materials Project. Materials Data on BaVCdP2O9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1285538.
The Materials Project. Materials Data on BaVCdP2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1285538
The Materials Project. 2020.
"Materials Data on BaVCdP2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1285538. https://www.osti.gov/servlets/purl/1285538. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285538,
title = {Materials Data on BaVCdP2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {BaVCdP2O9 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.20 Å. V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.63–2.04 Å. Cd2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.21–2.76 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, one Cd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cd2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one V4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Cd2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Cd2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V4+, and one P5+ atom.},
doi = {10.17188/1285538},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}