U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsV(PO3)4 by Materials Project
Abstract
CsV(PO3)4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share corners with six equivalent PO4 tetrahedra and edges with six equivalent PO4 tetrahedra. There are six shorter (3.46 Å) and six longer (3.58 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.32 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent PO4 tetrahedra. All V–O bond lengths are 2.04 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.04 Å) V–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalentmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1197526
- 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; CsV(PO3)4; Cs-O-P-V
- OSTI Identifier:
- 1740461
- DOI:
- https://doi.org/10.17188/1740461
Citation Formats
The Materials Project. Materials Data on CsV(PO3)4 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1740461.
The Materials Project. Materials Data on CsV(PO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1740461
The Materials Project. 2019.
"Materials Data on CsV(PO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1740461. https://www.osti.gov/servlets/purl/1740461. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1740461,
title = {Materials Data on CsV(PO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {CsV(PO3)4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share corners with six equivalent PO4 tetrahedra and edges with six equivalent PO4 tetrahedra. There are six shorter (3.46 Å) and six longer (3.58 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.32 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent PO4 tetrahedra. All V–O bond lengths are 2.04 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.04 Å) V–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CsO12 cuboctahedra, corners with two VO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one V3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one V3+, and one P5+ atom.},
doi = {10.17188/1740461},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}