Materials Data on KBiS(ClO2)2 by Materials Project
Abstract
KBiS(O2Cl)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to five O2- and four Cl1- atoms. There are a spread of K–O bond distances ranging from 2.84–3.28 Å. There are a spread of K–Cl bond distances ranging from 3.27–3.65 Å. Bi3+ is bonded in a 8-coordinate geometry to five O2- and three Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.89 Å. There are a spread of Bi–Cl bond distances ranging from 2.53–3.34 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Bi3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-23645
- 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; KBiS(ClO2)2; Bi-Cl-K-O-S
- OSTI Identifier:
- 1199635
- DOI:
- https://doi.org/10.17188/1199635
Citation Formats
The Materials Project. Materials Data on KBiS(ClO2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199635.
The Materials Project. Materials Data on KBiS(ClO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1199635
The Materials Project. 2020.
"Materials Data on KBiS(ClO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1199635. https://www.osti.gov/servlets/purl/1199635. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1199635,
title = {Materials Data on KBiS(ClO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KBiS(O2Cl)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to five O2- and four Cl1- atoms. There are a spread of K–O bond distances ranging from 2.84–3.28 Å. There are a spread of K–Cl bond distances ranging from 3.27–3.65 Å. Bi3+ is bonded in a 8-coordinate geometry to five O2- and three Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.89 Å. There are a spread of Bi–Cl bond distances ranging from 2.53–3.34 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Bi3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Bi3+, and one S6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and two equivalent Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Bi3+ atom.},
doi = {10.17188/1199635},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}