Materials Data on Cs4Sn2Te7 by Materials Project
Cs4Sn2Te7 crystallizes in the monoclinic C2/c 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 Te+1.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.93–4.31 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te+1.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.95–4.26 Å. Sn2+ is bonded to four Te+1.14- atoms to form corner-sharing SnTe4 tetrahedra. There are a spread of Sn–Te bond distances ranging from 2.73–2.87 Å. There are four inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded to five Cs1+ and one Sn2+ atom to form a mixture of edge and corner-sharing TeCs5Sn octahedra. The corner-sharing octahedral tilt angles are 15°. In the second Te+1.14- site, Te+1.14- is bonded in a 6-coordinate geometry to five Cs1+ and one Sn2+ atom. In the third Te+1.14- site, Te+1.14- is bonded in a 1-coordinate geometry to four Cs1+, one Sn2+, and one Te+1.14- atom. The Te–Te bond length is 2.76 Å. In the fourth Te+1.14- site, Te+1.14- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Sn2+ 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:
- 1262205
- Report Number(s):
- mp-505014
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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