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Title: Materials Data on TlSnF3 by Materials Project

Abstract

TlSnF3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first 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 2.75–3.02 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.73–3.28 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.76–3.31 Å. In the fourth 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 2.70–3.01 Å. There are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.08–2.32 Å. In the second Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.06–2.34 Å. In the third Sn2+ site, Sn2+more » is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.08–2.39 Å. In the fourth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.09–2.33 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Tl1+ and one Sn2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Tl1+ and two Sn2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Tl1+ and two equivalent Sn2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three Tl1+ and one Sn2+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to three Tl1+ and one Sn2+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to four Tl1+ and one Sn2+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three Tl1+ and one Sn2+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to three Tl1+ and one Sn2+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Tl1+ and one Sn2+ atom. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to two Tl1+ and two equivalent Sn2+ atoms. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to two Tl1+ and two Sn2+ atoms. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to three Tl1+ and one Sn2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-676130
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; TlSnF3; F-Sn-Tl
OSTI Identifier:
1282948
DOI:
https://doi.org/10.17188/1282948

Citation Formats

The Materials Project. Materials Data on TlSnF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282948.
The Materials Project. Materials Data on TlSnF3 by Materials Project. United States. doi:https://doi.org/10.17188/1282948
The Materials Project. 2020. "Materials Data on TlSnF3 by Materials Project". United States. doi:https://doi.org/10.17188/1282948. https://www.osti.gov/servlets/purl/1282948. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1282948,
title = {Materials Data on TlSnF3 by Materials Project},
author = {The Materials Project},
abstractNote = {TlSnF3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first 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 2.75–3.02 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.73–3.28 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.76–3.31 Å. In the fourth 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 2.70–3.01 Å. There are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.08–2.32 Å. In the second Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.06–2.34 Å. In the third Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.08–2.39 Å. In the fourth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.09–2.33 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Tl1+ and one Sn2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Tl1+ and two Sn2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Tl1+ and two equivalent Sn2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three Tl1+ and one Sn2+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to three Tl1+ and one Sn2+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to four Tl1+ and one Sn2+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three Tl1+ and one Sn2+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to three Tl1+ and one Sn2+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Tl1+ and one Sn2+ atom. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to two Tl1+ and two equivalent Sn2+ atoms. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to two Tl1+ and two Sn2+ atoms. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to three Tl1+ and one Sn2+ atom.},
doi = {10.17188/1282948},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}