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Title: Materials Data on CrSe2 by Materials Project

Abstract

CrSe2 is trigonal omega-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.49–2.51 Å. In the second Cr4+ site, Cr4+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.48–2.50 Å. In the third Cr4+ site, Cr4+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are three shorter (2.49 Å) and three longer (2.50 Å) Cr–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted T-shaped geometry tomore » three Cr4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms.« less

Publication Date:
Other Number(s):
mvc-13180
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; CrSe2; Cr-Se
OSTI Identifier:
1318803
DOI:
https://doi.org/10.17188/1318803

Citation Formats

The Materials Project. Materials Data on CrSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318803.
The Materials Project. Materials Data on CrSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1318803
The Materials Project. 2020. "Materials Data on CrSe2 by Materials Project". United States. doi:https://doi.org/10.17188/1318803. https://www.osti.gov/servlets/purl/1318803. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1318803,
title = {Materials Data on CrSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {CrSe2 is trigonal omega-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.49–2.51 Å. In the second Cr4+ site, Cr4+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.48–2.50 Å. In the third Cr4+ site, Cr4+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are three shorter (2.49 Å) and three longer (2.50 Å) Cr–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms.},
doi = {10.17188/1318803},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}