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Title: Materials Data on V3(PO4)2 by Materials Project

Abstract

V3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 2.12–2.74 Å. In the second V2+ site, V2+ is bonded to five O2- atoms to form VO5 square pyramids that share a cornercorner with one VO5 square pyramid and corners with five PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.07–2.25 Å. In the third V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share a cornercorner with one VO5 square pyramid, corners with five PO4 tetrahedra, and edges with two equivalent VO5 square pyramids. There are a spread of V–O bond distances ranging from 2.09–2.24 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 VO5 square pyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedramore » that share corners with six VO5 square pyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two V2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two V2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-770844
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; V3(PO4)2; O-P-V
OSTI Identifier:
1300122
DOI:
10.17188/1300122

Citation Formats

The Materials Project. Materials Data on V3(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300122.
The Materials Project. Materials Data on V3(PO4)2 by Materials Project. United States. doi:10.17188/1300122.
The Materials Project. 2020. "Materials Data on V3(PO4)2 by Materials Project". United States. doi:10.17188/1300122. https://www.osti.gov/servlets/purl/1300122. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1300122,
title = {Materials Data on V3(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {V3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 2.12–2.74 Å. In the second V2+ site, V2+ is bonded to five O2- atoms to form VO5 square pyramids that share a cornercorner with one VO5 square pyramid and corners with five PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.07–2.25 Å. In the third V2+ site, V2+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share a cornercorner with one VO5 square pyramid, corners with five PO4 tetrahedra, and edges with two equivalent VO5 square pyramids. There are a spread of V–O bond distances ranging from 2.09–2.24 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 VO5 square pyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six VO5 square pyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two V2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two V2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom.},
doi = {10.17188/1300122},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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