Materials Data on CsSnI3 by Materials Project
CsSnI3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are four shorter (4.10 Å) and four longer (4.41 Å) Cs–I bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight I1- atoms. There are four shorter (4.10 Å) and four longer (4.41 Å) Cs–I bond lengths. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are two shorter (3.15 Å) and four longer (3.16 Å) Sn–I bond lengths. In the second Sn2+ site, Sn2+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are two shorter (3.15 Å) and four longer (3.16 Å) Sn–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two Sn2+ atoms. In the second I1- site, I1- is bonded to four Cs1+ and two equivalent Sn2+ atoms to form a mixture of distorted corner and edge-sharing ICs4Sn2 octahedra. The corner-sharing octahedral tilt angles are 0°.
- 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:
- 1277852
- Report Number(s):
- mp-616378
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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