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Title: Materials Data on NaCrSe2 by Materials Project

Abstract

NaCrSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Se2- atoms to form distorted NaSe6 octahedra that share corners with six equivalent CrSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Na–Se bond lengths are 3.00 Å. Cr3+ is bonded to six equivalent Se2- atoms to form CrSe6 octahedra that share corners with six equivalent NaSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Cr–Se bond lengths are 2.57 Å. Se2- is bonded to three equivalent Na1+ and three equivalent Cr3+ atoms to form a mixture of corner and edge-sharing SeNa3Cr3 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:
Publication Date:
Other Number(s):
mp-3332
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; NaCrSe2; Cr-Na-Se
OSTI Identifier:
1206541
DOI:
https://doi.org/10.17188/1206541

Citation Formats

The Materials Project. Materials Data on NaCrSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206541.
The Materials Project. Materials Data on NaCrSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1206541
The Materials Project. 2020. "Materials Data on NaCrSe2 by Materials Project". United States. doi:https://doi.org/10.17188/1206541. https://www.osti.gov/servlets/purl/1206541. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1206541,
title = {Materials Data on NaCrSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaCrSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Se2- atoms to form distorted NaSe6 octahedra that share corners with six equivalent CrSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Na–Se bond lengths are 3.00 Å. Cr3+ is bonded to six equivalent Se2- atoms to form CrSe6 octahedra that share corners with six equivalent NaSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Cr–Se bond lengths are 2.57 Å. Se2- is bonded to three equivalent Na1+ and three equivalent Cr3+ atoms to form a mixture of corner and edge-sharing SeNa3Cr3 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1206541},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}