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Title: Materials Data on CdBiS2Cl by Materials Project

Abstract

CdBiS2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to four S2- and two equivalent Cl1- atoms to form a mixture of corner and edge-sharing CdS4Cl2 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cd–S bond distances ranging from 2.63–2.84 Å. Both Cd–Cl bond lengths are 2.69 Å. Bi3+ is bonded in a 7-coordinate geometry to five S2- and two equivalent Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–3.01 Å. Both Bi–Cl bond lengths are 3.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cd2+ and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cd2+ and three equivalent Bi3+ atoms. Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cd2+ and two equivalent Bi3+ atoms.

Publication Date:
Other Number(s):
mp-558849
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; CdBiS2Cl; Bi-Cd-Cl-S
OSTI Identifier:
1270526
DOI:
https://doi.org/10.17188/1270526

Citation Formats

The Materials Project. Materials Data on CdBiS2Cl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270526.
The Materials Project. Materials Data on CdBiS2Cl by Materials Project. United States. doi:https://doi.org/10.17188/1270526
The Materials Project. 2020. "Materials Data on CdBiS2Cl by Materials Project". United States. doi:https://doi.org/10.17188/1270526. https://www.osti.gov/servlets/purl/1270526. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1270526,
title = {Materials Data on CdBiS2Cl by Materials Project},
author = {The Materials Project},
abstractNote = {CdBiS2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to four S2- and two equivalent Cl1- atoms to form a mixture of corner and edge-sharing CdS4Cl2 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cd–S bond distances ranging from 2.63–2.84 Å. Both Cd–Cl bond lengths are 2.69 Å. Bi3+ is bonded in a 7-coordinate geometry to five S2- and two equivalent Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–3.01 Å. Both Bi–Cl bond lengths are 3.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cd2+ and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cd2+ and three equivalent Bi3+ atoms. Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cd2+ and two equivalent Bi3+ atoms.},
doi = {10.17188/1270526},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}