Materials Data on TlSnF3 by Materials Project
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.