U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaVPO6 by Materials Project
Abstract
BaVPO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.21 Å. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three equivalent PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.66–2.19 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one V5+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ andmore »
- Publication Date:
- Other Number(s):
- mp-25157
- 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; Ba-O-P-V; BaVPO6; crystal structure
- OSTI Identifier:
- 1200537
- DOI:
- https://doi.org/10.17188/1200537
Citation Formats
Materials Data on BaVPO6 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1200537.
Materials Data on BaVPO6 by Materials Project. United States. doi:https://doi.org/10.17188/1200537
2017.
"Materials Data on BaVPO6 by Materials Project". United States. doi:https://doi.org/10.17188/1200537. https://www.osti.gov/servlets/purl/1200537. Pub date:Thu May 11 04:00:00 UTC 2017
@article{osti_1200537,
title = {Materials Data on BaVPO6 by Materials Project},
abstractNote = {BaVPO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.21 Å. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three equivalent PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.66–2.19 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one V5+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one V5+, and one P5+ atom.},
doi = {10.17188/1200537},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}