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

Title: Materials Data on V2FeSe4 by Materials Project

Abstract

FeV2Se4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with six equivalent VSe6 octahedra, corners with six equivalent FeSe6 octahedra, edges with two equivalent VSe6 octahedra, a faceface with one VSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of V–Se bond distances ranging from 2.53–2.59 Å. In the second V+2.50+ site, V+2.50+ is bonded to six Se2- atoms to form distorted VSe6 octahedra that share corners with six equivalent VSe6 octahedra, edges with two equivalent VSe6 octahedra, edges with four equivalent FeSe6 octahedra, and a faceface with one VSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of V–Se bond distances ranging from 2.40–2.85 Å. Fe3+ is bonded to six Se2- atoms to form distorted FeSe6 octahedra that share corners with six equivalent VSe6 octahedra, edges with two equivalent FeSe6 octahedra, edges with four equivalent VSe6 octahedra, and a faceface with one VSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There aremore » a spread of Fe–Se bond distances ranging from 2.39–2.85 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three V+2.50+ and one Fe3+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two V+2.50+ and two equivalent Fe3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four V+2.50+ and one Fe3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three V+2.50+ and two equivalent Fe3+ atoms.« less

Publication Date:
Other Number(s):
mp-1216659
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; V2FeSe4; Fe-Se-V
OSTI Identifier:
1682768
DOI:
https://doi.org/10.17188/1682768

Citation Formats

The Materials Project. Materials Data on V2FeSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1682768.
The Materials Project. Materials Data on V2FeSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1682768
The Materials Project. 2020. "Materials Data on V2FeSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1682768. https://www.osti.gov/servlets/purl/1682768. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1682768,
title = {Materials Data on V2FeSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {FeV2Se4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with six equivalent VSe6 octahedra, corners with six equivalent FeSe6 octahedra, edges with two equivalent VSe6 octahedra, a faceface with one VSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of V–Se bond distances ranging from 2.53–2.59 Å. In the second V+2.50+ site, V+2.50+ is bonded to six Se2- atoms to form distorted VSe6 octahedra that share corners with six equivalent VSe6 octahedra, edges with two equivalent VSe6 octahedra, edges with four equivalent FeSe6 octahedra, and a faceface with one VSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of V–Se bond distances ranging from 2.40–2.85 Å. Fe3+ is bonded to six Se2- atoms to form distorted FeSe6 octahedra that share corners with six equivalent VSe6 octahedra, edges with two equivalent FeSe6 octahedra, edges with four equivalent VSe6 octahedra, and a faceface with one VSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Fe–Se bond distances ranging from 2.39–2.85 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three V+2.50+ and one Fe3+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two V+2.50+ and two equivalent Fe3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four V+2.50+ and one Fe3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three V+2.50+ and two equivalent Fe3+ atoms.},
doi = {10.17188/1682768},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}