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Title: Materials Data on CoSe2 by Materials Project

Abstract

CoSe2 is trigonal omega-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six Se2- atoms to form edge-sharing CoSe6 octahedra. There are three shorter (2.36 Å) and three longer (2.37 Å) Co–Se bond lengths. In the second Co4+ site, Co4+ is bonded to six Se2- atoms to form edge-sharing CoSe6 octahedra. There are four shorter (2.36 Å) and two longer (2.37 Å) Co–Se bond lengths. In the third Co4+ site, Co4+ is bonded to six Se2- atoms to form edge-sharing CoSe6 octahedra. There are five shorter (2.36 Å) and one longer (2.37 Å) Co–Se bond lengths. In the fourth Co4+ site, Co4+ is bonded to six Se2- atoms to form edge-sharing CoSe6 octahedra. There are two shorter (2.36 Å) and four longer (2.37 Å) Co–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometrymore » to three Co4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Co4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mvc-11438
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CoSe2; Co-Se
OSTI Identifier:
1318200
DOI:
https://doi.org/10.17188/1318200

Citation Formats

The Materials Project. Materials Data on CoSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318200.
The Materials Project. Materials Data on CoSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1318200
The Materials Project. 2020. "Materials Data on CoSe2 by Materials Project". United States. doi:https://doi.org/10.17188/1318200. https://www.osti.gov/servlets/purl/1318200. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1318200,
title = {Materials Data on CoSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {CoSe2 is trigonal omega-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six Se2- atoms to form edge-sharing CoSe6 octahedra. There are three shorter (2.36 Å) and three longer (2.37 Å) Co–Se bond lengths. In the second Co4+ site, Co4+ is bonded to six Se2- atoms to form edge-sharing CoSe6 octahedra. There are four shorter (2.36 Å) and two longer (2.37 Å) Co–Se bond lengths. In the third Co4+ site, Co4+ is bonded to six Se2- atoms to form edge-sharing CoSe6 octahedra. There are five shorter (2.36 Å) and one longer (2.37 Å) Co–Se bond lengths. In the fourth Co4+ site, Co4+ is bonded to six Se2- atoms to form edge-sharing CoSe6 octahedra. There are two shorter (2.36 Å) and four longer (2.37 Å) Co–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Co4+ atoms.},
doi = {10.17188/1318200},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}