DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Cs3BiSe3 by Materials Project

Abstract

Cs3BiSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are three shorter (3.62 Å) and three longer (3.83 Å) Cs–Se bond lengths. In the second Cs1+ site, Cs1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing CsSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–43°. There are three shorter (3.63 Å) and three longer (3.81 Å) Cs–Se bond lengths. In the third Cs1+ site, Cs1+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing CsSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are three shorter (3.90 Å) and three longer (4.03 Å) Cs–Se bond lengths. Bi3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 2.70 Å. Se2- is bonded to six Cs1+ and one Bi3+ atom to form a mixture of distorted corner, edge, and face-sharing SeCs6Bi pentagonal bipyramids.

Authors:
Publication Date:
Other Number(s):
mp-581738
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; Cs3BiSe3; Bi-Cs-Se
OSTI Identifier:
1276885
DOI:
https://doi.org/10.17188/1276885

Citation Formats

The Materials Project. Materials Data on Cs3BiSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276885.
The Materials Project. Materials Data on Cs3BiSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1276885
The Materials Project. 2020. "Materials Data on Cs3BiSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1276885. https://www.osti.gov/servlets/purl/1276885. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1276885,
title = {Materials Data on Cs3BiSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3BiSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are three shorter (3.62 Å) and three longer (3.83 Å) Cs–Se bond lengths. In the second Cs1+ site, Cs1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing CsSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–43°. There are three shorter (3.63 Å) and three longer (3.81 Å) Cs–Se bond lengths. In the third Cs1+ site, Cs1+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing CsSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are three shorter (3.90 Å) and three longer (4.03 Å) Cs–Se bond lengths. Bi3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 2.70 Å. Se2- is bonded to six Cs1+ and one Bi3+ atom to form a mixture of distorted corner, edge, and face-sharing SeCs6Bi pentagonal bipyramids.},
doi = {10.17188/1276885},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}