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Title: Materials Data on Cs2Se by Materials Project

Abstract

Cs2Se crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six equivalent Se2- atoms to form distorted CsSe6 octahedra that share corners with twelve equivalent CsSe6 octahedra, corners with twelve equivalent CsSe5 trigonal bipyramids, edges with six equivalent CsSe6 octahedra, faces with two equivalent CsSe6 octahedra, and faces with six equivalent CsSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. All Cs–Se bond lengths are 4.06 Å. In the second Cs1+ site, Cs1+ is bonded to five equivalent Se2- atoms to form distorted CsSe5 trigonal bipyramids that share corners with twelve equivalent CsSe6 octahedra, corners with eight equivalent CsSe5 trigonal bipyramids, edges with six equivalent CsSe5 trigonal bipyramids, and faces with six equivalent CsSe6 octahedra. The corner-sharing octahedra tilt angles range from 30–60°. There are three shorter (3.50 Å) and two longer (4.11 Å) Cs–Se bond lengths. Se2- is bonded in a 3-coordinate geometry to eleven Cs1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1080254
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; Cs2Se; Cs-Se
OSTI Identifier:
1733409
DOI:
https://doi.org/10.17188/1733409

Citation Formats

The Materials Project. Materials Data on Cs2Se by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1733409.
The Materials Project. Materials Data on Cs2Se by Materials Project. United States. doi:https://doi.org/10.17188/1733409
The Materials Project. 2020. "Materials Data on Cs2Se by Materials Project". United States. doi:https://doi.org/10.17188/1733409. https://www.osti.gov/servlets/purl/1733409. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1733409,
title = {Materials Data on Cs2Se by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2Se crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six equivalent Se2- atoms to form distorted CsSe6 octahedra that share corners with twelve equivalent CsSe6 octahedra, corners with twelve equivalent CsSe5 trigonal bipyramids, edges with six equivalent CsSe6 octahedra, faces with two equivalent CsSe6 octahedra, and faces with six equivalent CsSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. All Cs–Se bond lengths are 4.06 Å. In the second Cs1+ site, Cs1+ is bonded to five equivalent Se2- atoms to form distorted CsSe5 trigonal bipyramids that share corners with twelve equivalent CsSe6 octahedra, corners with eight equivalent CsSe5 trigonal bipyramids, edges with six equivalent CsSe5 trigonal bipyramids, and faces with six equivalent CsSe6 octahedra. The corner-sharing octahedra tilt angles range from 30–60°. There are three shorter (3.50 Å) and two longer (4.11 Å) Cs–Se bond lengths. Se2- is bonded in a 3-coordinate geometry to eleven Cs1+ atoms.},
doi = {10.17188/1733409},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}