U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsMn4Cl9 by Materials Project
Abstract
CsMn4Cl9 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with sixteen equivalent MnCl6 octahedra, edges with four equivalent CsCl12 cuboctahedra, and faces with four equivalent MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Cs–Cl bond distances ranging from 3.80–3.86 Å. Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with four equivalent CsCl12 cuboctahedra, a cornercorner with one MnCl6 octahedra, edges with five equivalent MnCl6 octahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mn–Cl bond distances ranging from 2.46–2.73 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cs1+ and two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and three equivalent Mn2+ atoms. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four equivalent Mn2+ atoms.
- Publication Date:
- Other Number(s):
- mp-567499
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cl-Cs-Mn; CsMn4Cl9; crystal structure
- OSTI Identifier:
- 1273900
- DOI:
- https://doi.org/10.17188/1273900
Citation Formats
Materials Data on CsMn4Cl9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1273900.
Materials Data on CsMn4Cl9 by Materials Project. United States. doi:https://doi.org/10.17188/1273900
2020.
"Materials Data on CsMn4Cl9 by Materials Project". United States. doi:https://doi.org/10.17188/1273900. https://www.osti.gov/servlets/purl/1273900. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1273900,
title = {Materials Data on CsMn4Cl9 by Materials Project},
abstractNote = {CsMn4Cl9 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with sixteen equivalent MnCl6 octahedra, edges with four equivalent CsCl12 cuboctahedra, and faces with four equivalent MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Cs–Cl bond distances ranging from 3.80–3.86 Å. Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with four equivalent CsCl12 cuboctahedra, a cornercorner with one MnCl6 octahedra, edges with five equivalent MnCl6 octahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mn–Cl bond distances ranging from 2.46–2.73 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cs1+ and two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and three equivalent Mn2+ atoms. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four equivalent Mn2+ atoms.},
doi = {10.17188/1273900},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}