Materials Data on CsMn4Cl9 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1273900
- Report Number(s):
- mp-567499
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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