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Title: Materials Data on V4P3 by Materials Project

Abstract

V4P3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent V+2.25+ sites. In the first V+2.25+ site, V+2.25+ is bonded to six P3- atoms to form VP6 octahedra that share corners with six VP6 octahedra, corners with five equivalent VP5 square pyramids, corners with two equivalent VP5 trigonal bipyramids, edges with two equivalent VP6 octahedra, edges with three equivalent VP5 trigonal bipyramids, faces with two VP6 octahedra, and a faceface with one VP5 square pyramid. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–P bond distances ranging from 2.33–2.53 Å. In the second V+2.25+ site, V+2.25+ is bonded to five P3- atoms to form VP5 square pyramids that share corners with five equivalent VP6 octahedra, a cornercorner with one VP5 square pyramid, corners with six equivalent VP5 trigonal bipyramids, edges with two equivalent VP6 octahedra, edges with two equivalent VP5 square pyramids, edges with two equivalent VP5 trigonal bipyramids, and a faceface with one VP6 octahedra. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of V–P bond distances ranging from 2.35–2.42 Å. In the third V+2.25+ site, V+2.25+ is bonded to five P3- atoms tomore » form VP5 trigonal bipyramids that share corners with four VP6 octahedra, corners with six equivalent VP5 square pyramids, edges with three equivalent VP6 octahedra, edges with two equivalent VP5 square pyramids, and edges with four equivalent VP5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of V–P bond distances ranging from 2.42–2.46 Å. In the fourth V+2.25+ site, V+2.25+ is bonded in a square co-planar geometry to four P3- atoms. There are two shorter (2.40 Å) and two longer (2.49 Å) V–P bond lengths. In the fifth V+2.25+ site, V+2.25+ is bonded to six P3- atoms to form VP6 octahedra that share corners with eight equivalent VP6 octahedra, corners with four equivalent VP5 trigonal bipyramids, edges with two equivalent VP6 octahedra, edges with four equivalent VP5 square pyramids, and faces with two equivalent VP6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–P bond distances ranging from 2.35–2.48 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to seven V+2.25+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to eight V+2.25+ atoms. In the third P3- site, P3- is bonded to six V+2.25+ atoms to form distorted face-sharing PV6 pentagonal pyramids. In the fourth P3- site, P3- is bonded in a 6-coordinate geometry to six V+2.25+ atoms.« less

Publication Date:
Other Number(s):
mp-1192783
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; V4P3; P-V
OSTI Identifier:
1651751
DOI:
https://doi.org/10.17188/1651751

Citation Formats

The Materials Project. Materials Data on V4P3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651751.
The Materials Project. Materials Data on V4P3 by Materials Project. United States. doi:https://doi.org/10.17188/1651751
The Materials Project. 2020. "Materials Data on V4P3 by Materials Project". United States. doi:https://doi.org/10.17188/1651751. https://www.osti.gov/servlets/purl/1651751. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1651751,
title = {Materials Data on V4P3 by Materials Project},
author = {The Materials Project},
abstractNote = {V4P3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent V+2.25+ sites. In the first V+2.25+ site, V+2.25+ is bonded to six P3- atoms to form VP6 octahedra that share corners with six VP6 octahedra, corners with five equivalent VP5 square pyramids, corners with two equivalent VP5 trigonal bipyramids, edges with two equivalent VP6 octahedra, edges with three equivalent VP5 trigonal bipyramids, faces with two VP6 octahedra, and a faceface with one VP5 square pyramid. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–P bond distances ranging from 2.33–2.53 Å. In the second V+2.25+ site, V+2.25+ is bonded to five P3- atoms to form VP5 square pyramids that share corners with five equivalent VP6 octahedra, a cornercorner with one VP5 square pyramid, corners with six equivalent VP5 trigonal bipyramids, edges with two equivalent VP6 octahedra, edges with two equivalent VP5 square pyramids, edges with two equivalent VP5 trigonal bipyramids, and a faceface with one VP6 octahedra. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of V–P bond distances ranging from 2.35–2.42 Å. In the third V+2.25+ site, V+2.25+ is bonded to five P3- atoms to form VP5 trigonal bipyramids that share corners with four VP6 octahedra, corners with six equivalent VP5 square pyramids, edges with three equivalent VP6 octahedra, edges with two equivalent VP5 square pyramids, and edges with four equivalent VP5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of V–P bond distances ranging from 2.42–2.46 Å. In the fourth V+2.25+ site, V+2.25+ is bonded in a square co-planar geometry to four P3- atoms. There are two shorter (2.40 Å) and two longer (2.49 Å) V–P bond lengths. In the fifth V+2.25+ site, V+2.25+ is bonded to six P3- atoms to form VP6 octahedra that share corners with eight equivalent VP6 octahedra, corners with four equivalent VP5 trigonal bipyramids, edges with two equivalent VP6 octahedra, edges with four equivalent VP5 square pyramids, and faces with two equivalent VP6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–P bond distances ranging from 2.35–2.48 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to seven V+2.25+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to eight V+2.25+ atoms. In the third P3- site, P3- is bonded to six V+2.25+ atoms to form distorted face-sharing PV6 pentagonal pyramids. In the fourth P3- site, P3- is bonded in a 6-coordinate geometry to six V+2.25+ atoms.},
doi = {10.17188/1651751},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}