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Title: Materials Data on Fe2NiSe4 by Materials Project

Abstract

Fe2NiSe4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with five equivalent NiSe5 trigonal bipyramids, edges with two equivalent FeSe6 octahedra, and an edgeedge with one NiSe5 trigonal bipyramid. There are a spread of Fe–Se bond distances ranging from 2.38–2.44 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.33–2.44 Å. Ni2+ is bonded to five Se2- atoms to form distorted NiSe5 trigonal bipyramids that share corners with five equivalent FeSe6 octahedra, corners with two equivalent NiSe5 trigonal bipyramids, and an edgeedge with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Ni–Se bond distances ranging from 2.34–2.42 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ni2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ni2+ atom. In the third Se2-more » site, Se2- is bonded in a 4-coordinate geometry to two Fe3+ and two equivalent Ni2+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ni2+ atom.« less

Publication Date:
Other Number(s):
mp-1173059
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; Fe2NiSe4; Fe-Ni-Se
OSTI Identifier:
1727025
DOI:
https://doi.org/10.17188/1727025

Citation Formats

The Materials Project. Materials Data on Fe2NiSe4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1727025.
The Materials Project. Materials Data on Fe2NiSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1727025
The Materials Project. 2019. "Materials Data on Fe2NiSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1727025. https://www.osti.gov/servlets/purl/1727025. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1727025,
title = {Materials Data on Fe2NiSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2NiSe4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with five equivalent NiSe5 trigonal bipyramids, edges with two equivalent FeSe6 octahedra, and an edgeedge with one NiSe5 trigonal bipyramid. There are a spread of Fe–Se bond distances ranging from 2.38–2.44 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.33–2.44 Å. Ni2+ is bonded to five Se2- atoms to form distorted NiSe5 trigonal bipyramids that share corners with five equivalent FeSe6 octahedra, corners with two equivalent NiSe5 trigonal bipyramids, and an edgeedge with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Ni–Se bond distances ranging from 2.34–2.42 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ni2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ni2+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Fe3+ and two equivalent Ni2+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ni2+ atom.},
doi = {10.17188/1727025},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}