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Title: Materials Data on LiVCrP2(O4F)2 by Materials Project

Abstract

LiVCrP2(O4F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.07–2.22 Å. The Li–F bond length is 1.95 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with two equivalent CrO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.84 Å) and two longer (2.01 Å) V–O bond length. Both V–F bond lengths are 1.99 Å. In the second V5+ site, V5+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with two equivalent CrO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.89 Å) and two longer (2.00 Å) V–O bond length. Both V–F bond lengths are 1.93 Å. Cr2+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with two VO4F2 octahedra and cornersmore » with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Cr–O bond distances ranging from 1.96–2.04 Å. There is one shorter (1.98 Å) and one longer (2.00 Å) Cr–F bond length. 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 two equivalent VO4F2 octahedra and corners with two equivalent CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 26–51°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO4F2 octahedra and corners with two equivalent CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 28–51°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 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 Cr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Cr2+ atom.« less

Publication Date:
Other Number(s):
mp-767223
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; LiVCrP2(O4F)2; Cr-F-Li-O-P-V
OSTI Identifier:
1297449
DOI:
https://doi.org/10.17188/1297449

Citation Formats

The Materials Project. Materials Data on LiVCrP2(O4F)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1297449.
The Materials Project. Materials Data on LiVCrP2(O4F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1297449
The Materials Project. 2020. "Materials Data on LiVCrP2(O4F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1297449. https://www.osti.gov/servlets/purl/1297449. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1297449,
title = {Materials Data on LiVCrP2(O4F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiVCrP2(O4F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.07–2.22 Å. The Li–F bond length is 1.95 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with two equivalent CrO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.84 Å) and two longer (2.01 Å) V–O bond length. Both V–F bond lengths are 1.99 Å. In the second V5+ site, V5+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with two equivalent CrO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.89 Å) and two longer (2.00 Å) V–O bond length. Both V–F bond lengths are 1.93 Å. Cr2+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with two VO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Cr–O bond distances ranging from 1.96–2.04 Å. There is one shorter (1.98 Å) and one longer (2.00 Å) Cr–F bond length. 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 two equivalent VO4F2 octahedra and corners with two equivalent CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 26–51°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO4F2 octahedra and corners with two equivalent CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 28–51°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 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 Cr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Cr2+ atom.},
doi = {10.17188/1297449},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}