Materials Data on Tl4Sn5S12 by Materials Project
Tl4Sn5S12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to one Sn4+ and eight S2- atoms. The Tl–Sn bond length is 3.24 Å. There are a spread of Tl–S bond distances ranging from 2.82–4.07 Å. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.86–3.52 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.56 Å) and one longer (2.94 Å) Tl–S bond lengths. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.01–3.77 Å. There are five inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.03–2.99 Å. In the second Sn4+ site, Sn4+ is bonded in a 4-coordinate geometry to one Tl1+ and four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.11–3.00 Å. In the third Sn4+ site, Sn4+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.06–2.53 Å. In the fourth Sn4+ site, Sn4+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.26–2.52 Å. In the fifth Sn4+ site, Sn4+ is bonded in a distorted square co-planar geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.18–2.53 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Tl1+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+ and two Sn4+ atoms. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one Tl1+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Tl1+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to three Tl1+ and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Tl1+ and one Sn4+ atom. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to two Tl1+ and two Sn4+ atoms. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to three Tl1+ and one Sn4+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Tl1+ and two Sn4+ atoms. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and two Sn4+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and two Sn4+ 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:
- 1203669
- Report Number(s):
- mp-29303
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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