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Title: Materials Data on Fe(NiSe2)2 by Materials Project

Abstract

Fe(NiSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with twelve equivalent NiSe6 octahedra, edges with two equivalent FeSe6 octahedra, and faces with two equivalent NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are two shorter (2.43 Å) and four longer (2.48 Å) Fe–Se bond lengths. Ni+2.50+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with six equivalent NiSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ni–Se bond distances ranging from 2.39–2.52 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three equivalent Ni+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three equivalent Ni+2.50+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1355471
Report Number(s):
mp-1025359
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Fe(NiSe2)2; Fe-Ni-Se

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Fe(NiSe2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1355471.
Persson, Kristin, & Project, Materials. Materials Data on Fe(NiSe2)2 by Materials Project. United States. https://doi.org/10.17188/1355471
Persson, Kristin, and Project, Materials. Thu . "Materials Data on Fe(NiSe2)2 by Materials Project". United States. https://doi.org/10.17188/1355471. https://www.osti.gov/servlets/purl/1355471.
@article{osti_1355471,
title = {Materials Data on Fe(NiSe2)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Fe(NiSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe3+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with twelve equivalent NiSe6 octahedra, edges with two equivalent FeSe6 octahedra, and faces with two equivalent NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are two shorter (2.43 Å) and four longer (2.48 Å) Fe–Se bond lengths. Ni+2.50+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with six equivalent NiSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ni–Se bond distances ranging from 2.39–2.52 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three equivalent Ni+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three equivalent Ni+2.50+ atoms.},
doi = {10.17188/1355471},
url = {https://www.osti.gov/biblio/1355471}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}