U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on VPO5 by Materials Project
Abstract
VOPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of V–O bond distances ranging from 1.67–2.08 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of V–O bond distances ranging from 1.66–2.16 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–51°.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-770892
- 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; VPO5; O-P-V
- OSTI Identifier:
- 1300164
- DOI:
- https://doi.org/10.17188/1300164
Citation Formats
The Materials Project. Materials Data on VPO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1300164.
The Materials Project. Materials Data on VPO5 by Materials Project. United States. doi:https://doi.org/10.17188/1300164
The Materials Project. 2020.
"Materials Data on VPO5 by Materials Project". United States. doi:https://doi.org/10.17188/1300164. https://www.osti.gov/servlets/purl/1300164. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1300164,
title = {Materials Data on VPO5 by Materials Project},
author = {The Materials Project},
abstractNote = {VOPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of V–O bond distances ranging from 1.67–2.08 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of V–O bond distances ranging from 1.66–2.16 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one P5+ atom.},
doi = {10.17188/1300164},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}