U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2V(SiO4)2 by Materials Project
Abstract
Ba2VSi2O8 crystallizes in the tetragonal P4bm 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 2.70–3.42 Å. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.67 Å) and four longer (1.99 Å) V–O bond length. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Ba2+ and one V4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Si4+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-19179
- 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; Ba2V(SiO4)2; Ba-O-Si-V
- OSTI Identifier:
- 1194003
- DOI:
- https://doi.org/10.17188/1194003
Citation Formats
The Materials Project. Materials Data on Ba2V(SiO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1194003.
The Materials Project. Materials Data on Ba2V(SiO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1194003
The Materials Project. 2020.
"Materials Data on Ba2V(SiO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1194003. https://www.osti.gov/servlets/purl/1194003. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1194003,
title = {Materials Data on Ba2V(SiO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2VSi2O8 crystallizes in the tetragonal P4bm 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 2.70–3.42 Å. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.67 Å) and four longer (1.99 Å) V–O bond length. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Ba2+ and one V4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Si4+ atom.},
doi = {10.17188/1194003},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Jul 20 00:00:00 EDT 2020},
month = {Mon Jul 20 00:00:00 EDT 2020}
}