Materials Data on CsMnCl3O2 by Materials Project
Abstract
CsMnO2Cl3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Cs is bonded to four equivalent O and eight Cl atoms to form a mixture of distorted corner, edge, and face-sharing CsCl8O4 cuboctahedra. There are two shorter (3.43 Å) and two longer (3.52 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.65–3.84 Å. Mn is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Mn–O bond lengths are 2.05 Å. There are two shorter (2.29 Å) and two longer (2.62 Å) Mn–Cl bond lengths. O is bonded in a 1-coordinate geometry to two equivalent Cs, one Mn, and one O atom. The O–O bond length is 1.31 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two equivalent Mn atoms. In the second Cl site, Cl is bonded in a distorted single-bond geometry to three equivalent Cs and one Mn atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1194554
- 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; CsMnCl3O2; Cl-Cs-Mn-O
- OSTI Identifier:
- 1690858
- DOI:
- https://doi.org/10.17188/1690858
Citation Formats
The Materials Project. Materials Data on CsMnCl3O2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1690858.
The Materials Project. Materials Data on CsMnCl3O2 by Materials Project. United States. doi:https://doi.org/10.17188/1690858
The Materials Project. 2020.
"Materials Data on CsMnCl3O2 by Materials Project". United States. doi:https://doi.org/10.17188/1690858. https://www.osti.gov/servlets/purl/1690858. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1690858,
title = {Materials Data on CsMnCl3O2 by Materials Project},
author = {The Materials Project},
abstractNote = {CsMnO2Cl3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Cs is bonded to four equivalent O and eight Cl atoms to form a mixture of distorted corner, edge, and face-sharing CsCl8O4 cuboctahedra. There are two shorter (3.43 Å) and two longer (3.52 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.65–3.84 Å. Mn is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Mn–O bond lengths are 2.05 Å. There are two shorter (2.29 Å) and two longer (2.62 Å) Mn–Cl bond lengths. O is bonded in a 1-coordinate geometry to two equivalent Cs, one Mn, and one O atom. The O–O bond length is 1.31 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two equivalent Mn atoms. In the second Cl site, Cl is bonded in a distorted single-bond geometry to three equivalent Cs and one Mn atom.},
doi = {10.17188/1690858},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}