Materials Data on CsMnCl3 by Materials Project
CsMnCl3 is (Cubic) Perovskite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent MnCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with seven MnCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Cs–Cl bond distances ranging from 3.71–3.84 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent MnCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with seven MnCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Cs–Cl bond distances ranging from 3.71–3.83 Å. In the third Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six equivalent MnCl6 octahedra, faces with eight CsCl12 cuboctahedra, and faces with six MnCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Cs–Cl bond distances ranging from 3.70–3.80 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with two MnCl6 octahedra. There are three shorter (2.54 Å) and three longer (2.56 Å) Mn–Cl bond lengths. In the second Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, corners with three equivalent MnCl6 octahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one MnCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–Cl bond lengths are 2.56 Å. In the third Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, corners with three equivalent MnCl6 octahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one MnCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.55 Å) and three longer (2.56 Å) Mn–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Mn2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two 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:
- 1199438
- Report Number(s):
- mp-23336
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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