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Title: Materials Data on Cr5InSe8 by Materials Project

Abstract

Cr5InSe8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Cr–Se bond lengths are 2.53 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.50–2.63 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.66 Å. In1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All In–Se bond lengths are 3.51 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Cr3+ atoms. In the second Se2- site, Se2- is bonded to five Cr3+ atoms to form distorted edge-sharing SeCr5more » trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cr3+ and two equivalent In1+ atoms. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms.« less

Publication Date:
Other Number(s):
mp-1104974
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; Cr5InSe8; Cr-In-Se
OSTI Identifier:
1677000
DOI:
https://doi.org/10.17188/1677000

Citation Formats

The Materials Project. Materials Data on Cr5InSe8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677000.
The Materials Project. Materials Data on Cr5InSe8 by Materials Project. United States. doi:https://doi.org/10.17188/1677000
The Materials Project. 2020. "Materials Data on Cr5InSe8 by Materials Project". United States. doi:https://doi.org/10.17188/1677000. https://www.osti.gov/servlets/purl/1677000. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1677000,
title = {Materials Data on Cr5InSe8 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr5InSe8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Cr–Se bond lengths are 2.53 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.50–2.63 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.66 Å. In1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All In–Se bond lengths are 3.51 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Cr3+ atoms. In the second Se2- site, Se2- is bonded to five Cr3+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cr3+ and two equivalent In1+ atoms. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms.},
doi = {10.17188/1677000},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}