Materials Data on Cs3Fe2Cl9 by Materials Project
Cs3Fe2Cl9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two 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 FeCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four equivalent FeCl6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are nine shorter (3.75 Å) and three longer (3.88 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent FeCl6 octahedra. There are six shorter (3.70 Å) and six longer (3.75 Å) Cs–Cl bond lengths. Fe3+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one FeCl6 octahedra. There are three shorter (2.29 Å) and three longer (2.57 Å) Fe–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Fe3+ 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:
- 1204026
- Report Number(s):
- mp-29575
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Cs4FeSbCl12 by Materials Project
Materials Data on CsFeCl3 by Materials Project