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

Title: Materials Data on CdBiSe2Br by Materials Project

Abstract

CdBiSe2Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to four Se2- and two equivalent Br1- atoms to form a mixture of edge and corner-sharing CdSe4Br2 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.78 Å) and two longer (2.97 Å) Cd–Se bond lengths. Both Cd–Br bond lengths are 2.82 Å. Bi3+ is bonded in a 5-coordinate geometry to five Se2- and two equivalent Br1- atoms. There are a spread of Bi–Se bond distances ranging from 2.74–3.15 Å. Both Bi–Br bond lengths are 3.66 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cd2+ and two equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cd2+ and three equivalent Bi3+ atoms. Br1- is bonded in a distorted L-shaped geometry to two equivalent Cd2+ and two equivalent Bi3+ atoms.

Publication Date:
Other Number(s):
mp-570590
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; CdBiSe2Br; Bi-Br-Cd-Se
OSTI Identifier:
1275801
DOI:
https://doi.org/10.17188/1275801

Citation Formats

The Materials Project. Materials Data on CdBiSe2Br by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275801.
The Materials Project. Materials Data on CdBiSe2Br by Materials Project. United States. doi:https://doi.org/10.17188/1275801
The Materials Project. 2020. "Materials Data on CdBiSe2Br by Materials Project". United States. doi:https://doi.org/10.17188/1275801. https://www.osti.gov/servlets/purl/1275801. Pub date:Tue Jul 21 00:00:00 EDT 2020
@article{osti_1275801,
title = {Materials Data on CdBiSe2Br by Materials Project},
author = {The Materials Project},
abstractNote = {CdBiSe2Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to four Se2- and two equivalent Br1- atoms to form a mixture of edge and corner-sharing CdSe4Br2 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.78 Å) and two longer (2.97 Å) Cd–Se bond lengths. Both Cd–Br bond lengths are 2.82 Å. Bi3+ is bonded in a 5-coordinate geometry to five Se2- and two equivalent Br1- atoms. There are a spread of Bi–Se bond distances ranging from 2.74–3.15 Å. Both Bi–Br bond lengths are 3.66 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cd2+ and two equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cd2+ and three equivalent Bi3+ atoms. Br1- is bonded in a distorted L-shaped geometry to two equivalent Cd2+ and two equivalent Bi3+ atoms.},
doi = {10.17188/1275801},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}