Materials Data on Tl3SiF7 by Materials Project
Tl3SiF7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tl–F bond distances ranging from 2.71–3.35 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to eight F1- atoms. There are a spread of Tl–F bond distances ranging from 2.70–3.39 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Tl–F bond distances ranging from 2.70–3.15 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.66–2.92 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.64–3.52 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Tl–F bond distances ranging from 2.64–3.19 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Si–F bond distances ranging from 1.70–1.73 Å. In the second Si4+ site, Si4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Si–F bond distances ranging from 1.69–1.74 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded to six Tl1+ atoms to form distorted face-sharing FTl6 octahedra. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Tl1+ and one Si4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Tl1+ and one Si4+ atom. In the fourth F1- site, F1- is bonded to six Tl1+ atoms to form distorted face-sharing FTl6 octahedra. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three Tl1+ and one Si4+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to three Tl1+ and one Si4+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to three Tl1+ and one Si4+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to two Tl1+ and one Si4+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to two Tl1+ and one Si4+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to two Tl1+ and one Si4+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to two Tl1+ and one Si4+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to two Tl1+ and one Si4+ atom. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to four Tl1+ and one Si4+ atom. In the fourteenth F1- site, F1- is bonded in a distorted single-bond geometry to three Tl1+ and one Si4+ atom.
- 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:
- 1282486
- Report Number(s):
- mp-674366
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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