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Title: Materials Data on Li2VCrO4 by Materials Project

Abstract

Li2VCrO4 is alpha Po-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.12–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, edges with two equivalent VO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.13–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, edges with two VO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tiltmore » angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.17–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.16–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, edges with two CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are four shorter (2.18 Å) and two longer (2.19 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.16–2.23 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are four shorter (2.04 Å) and two longer (2.08 Å) V–O bond lengths. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of V–O bond distances ranging from 2.04–2.08 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of V–O bond distances ranging from 2.04–2.07 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are two shorter (2.03 Å) and four longer (2.04 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are three shorter (2.03 Å) and three longer (2.04 Å) Cr–O bond lengths. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eleventh O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the twelfth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°.« less

Publication Date:
Other Number(s):
mp-769620
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; Li2VCrO4; Cr-Li-O-V
OSTI Identifier:
1298956
DOI:
10.17188/1298956

Citation Formats

The Materials Project. Materials Data on Li2VCrO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298956.
The Materials Project. Materials Data on Li2VCrO4 by Materials Project. United States. doi:10.17188/1298956.
The Materials Project. 2020. "Materials Data on Li2VCrO4 by Materials Project". United States. doi:10.17188/1298956. https://www.osti.gov/servlets/purl/1298956. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1298956,
title = {Materials Data on Li2VCrO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2VCrO4 is alpha Po-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.12–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, edges with two equivalent VO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.13–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, edges with two VO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.17–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.16–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, edges with two CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are four shorter (2.18 Å) and two longer (2.19 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CrO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.16–2.23 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are four shorter (2.04 Å) and two longer (2.08 Å) V–O bond lengths. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of V–O bond distances ranging from 2.04–2.08 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of V–O bond distances ranging from 2.04–2.07 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three VO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are two shorter (2.03 Å) and four longer (2.04 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are three shorter (2.03 Å) and three longer (2.04 Å) Cr–O bond lengths. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to three Li1+, one V3+, and two Cr3+ atoms to form a mixture of edge and corner-sharing OLi3VCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eleventh O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the twelfth O2- site, O2- is bonded to three Li1+, two V3+, and one Cr3+ atom to form a mixture of edge and corner-sharing OLi3V2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°.},
doi = {10.17188/1298956},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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