U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on V3(PO10)2 by Materials Project
Abstract
V3(PO8)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four oxygen molecules and one V3(PO8)2 framework. In the V3(PO8)2 framework, there are two inequivalent V sites. In the first V site, V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.61–1.93 Å. In the second V site, V is bonded to six O atoms to form VO6 octahedra that share corners with two equivalent PO4 tetrahedra. There is four shorter (1.83 Å) and two longer (2.00 Å) V–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one V atom. In the second O site, O is bonded in a single-bond geometry to one V atom. In the third O site, O is bondedmore »
- Publication Date:
- Other Number(s):
- mp-1201567
- 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; O-P-V; V3(PO10)2; crystal structure
- OSTI Identifier:
- 1700066
- DOI:
- https://doi.org/10.17188/1700066
Citation Formats
Materials Data on V3(PO10)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1700066.
Materials Data on V3(PO10)2 by Materials Project. United States. doi:https://doi.org/10.17188/1700066
2019.
"Materials Data on V3(PO10)2 by Materials Project". United States. doi:https://doi.org/10.17188/1700066. https://www.osti.gov/servlets/purl/1700066. Pub date:Sat Jan 12 04:00:00 UTC 2019
@article{osti_1700066,
title = {Materials Data on V3(PO10)2 by Materials Project},
abstractNote = {V3(PO8)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four oxygen molecules and one V3(PO8)2 framework. In the V3(PO8)2 framework, there are two inequivalent V sites. In the first V site, V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.61–1.93 Å. In the second V site, V is bonded to six O atoms to form VO6 octahedra that share corners with two equivalent PO4 tetrahedra. There is four shorter (1.83 Å) and two longer (2.00 Å) V–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one V atom. In the second O site, O is bonded in a single-bond geometry to one V atom. In the third O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the fourth O site, O is bonded in a linear geometry to one V and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one V atom. In the eighth O site, O is bonded in a single-bond geometry to one V atom.},
doi = {10.17188/1700066},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}