skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Li2VFeO4 by Materials Project

Abstract

Li2FeVO4 is alpha Po-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent FeO6 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 2.08–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.12–2.14 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–Omore » bond distances ranging from 2.14–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of V–O bond distances ranging from 2.04–2.06 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of V–O bond distances ranging from 2.02–2.11 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Fe–O bond distances ranging from 1.99–2.02 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 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 Fe–O bond distances ranging from 1.96–2.15 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two V3+, and one Fe3+ atom to form OLi3V2Fe octahedra that share corners with six equivalent OLi3V2Fe octahedra and edges with twelve OLi3VFe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, one V3+, and two Fe3+ atoms to form OLi3VFe2 octahedra that share corners with six equivalent OLi3VFe2 octahedra and edges with twelve OLi3V2Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Li1+, two V3+, and one Fe3+ atom to form a mixture of corner and edge-sharing OLi3V2Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to three Li1+, one V3+, and two Fe3+ atoms to form OLi3VFe2 octahedra that share corners with six equivalent OLi3VFe2 octahedra and edges with twelve OLi3V2Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to three Li1+, one V3+, and two Fe3+ atoms to form OLi3VFe2 octahedra that share corners with six equivalent OLi3VFe2 octahedra and edges with twelve OLi3V2Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to three Li1+, two V3+, and one Fe3+ atom to form a mixture of corner and edge-sharing OLi3V2Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to three Li1+, one V3+, and two Fe3+ atoms to form OLi3VFe2 octahedra that share corners with six equivalent OLi3VFe2 octahedra and edges with twelve OLi3V2Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to three Li1+, two V3+, and one Fe3+ atom to form OLi3V2Fe octahedra that share corners with six equivalent OLi3V2Fe octahedra and edges with twelve OLi3VFe2 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-765706
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; Li2VFeO4; Fe-Li-O-V
OSTI Identifier:
1296217
DOI:
10.17188/1296217

Citation Formats

The Materials Project. Materials Data on Li2VFeO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296217.
The Materials Project. Materials Data on Li2VFeO4 by Materials Project. United States. doi:10.17188/1296217.
The Materials Project. 2020. "Materials Data on Li2VFeO4 by Materials Project". United States. doi:10.17188/1296217. https://www.osti.gov/servlets/purl/1296217. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1296217,
title = {Materials Data on Li2VFeO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2FeVO4 is alpha Po-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent FeO6 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 2.08–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.12–2.14 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.14–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of V–O bond distances ranging from 2.04–2.06 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of V–O bond distances ranging from 2.02–2.11 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Fe–O bond distances ranging from 1.99–2.02 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 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 Fe–O bond distances ranging from 1.96–2.15 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two V3+, and one Fe3+ atom to form OLi3V2Fe octahedra that share corners with six equivalent OLi3V2Fe octahedra and edges with twelve OLi3VFe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, one V3+, and two Fe3+ atoms to form OLi3VFe2 octahedra that share corners with six equivalent OLi3VFe2 octahedra and edges with twelve OLi3V2Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Li1+, two V3+, and one Fe3+ atom to form a mixture of corner and edge-sharing OLi3V2Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to three Li1+, one V3+, and two Fe3+ atoms to form OLi3VFe2 octahedra that share corners with six equivalent OLi3VFe2 octahedra and edges with twelve OLi3V2Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to three Li1+, one V3+, and two Fe3+ atoms to form OLi3VFe2 octahedra that share corners with six equivalent OLi3VFe2 octahedra and edges with twelve OLi3V2Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to three Li1+, two V3+, and one Fe3+ atom to form a mixture of corner and edge-sharing OLi3V2Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to three Li1+, one V3+, and two Fe3+ atoms to form OLi3VFe2 octahedra that share corners with six equivalent OLi3VFe2 octahedra and edges with twelve OLi3V2Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to three Li1+, two V3+, and one Fe3+ atom to form OLi3V2Fe octahedra that share corners with six equivalent OLi3V2Fe octahedra and edges with twelve OLi3VFe2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1296217},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

Dataset:

Save / Share: