Materials Data on Cs3FeBr5 by Materials Project
Cs3FeBr5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.60–3.91 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to ten Br1- atoms. There are two shorter (3.64 Å) and eight longer (4.17 Å) Cs–Br bond lengths. Fe2+ is bonded in a tetrahedral geometry to four equivalent Br1- atoms. All Fe–Br bond lengths are 2.42 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Fe2+ atom. In the second Br1- site, Br1- is bonded to six Cs1+ atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1695988
- Report Number(s):
- mp-1106332
- Country of Publication:
- United States
- Language:
- English
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