DOI: 10.17188/1672294
title: Materials Data on Tl5Sb10As3S22 by Materials Project

description: Tl5Sb10As3S22 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 2.73–3.55 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 2.77–3.54 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.78–3.22 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.85–3.19 Å. In the fifth 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 2.66–3.29 Å. There are ten inequivalent Sb+3.20+ sites. In the first Sb+3.20+ site, Sb+3.20+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.30–2.97 Å. In the second Sb+3.20+ site, Sb+3.20+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.31–3.00 Å. In the third Sb+3.20+ site, Sb+3.20+ is bonded in a distorted L-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.10–3.18 Å. In the fourth Sb+3.20+ site, Sb+3.20+ is bonded in a distorted L-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.10–3.18 Å. In the fifth Sb+3.20+ site, Sb+3.20+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.18–2.45 Å. In the sixth Sb+3.20+ site, Sb+3.20+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.17–2.45 Å. In the seventh Sb+3.20+ site, Sb+3.20+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.43–3.18 Å. In the eighth Sb+3.20+ site, Sb+3.20+ is bonded in a distorted square pyramidal geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.41–3.01 Å. In the ninth Sb+3.20+ site, Sb+3.20+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.15–3.02 Å. In the tenth Sb+3.20+ site, Sb+3.20+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.01–3.05 Å. There are three inequivalent As+2.33+ sites. In the first As+2.33+ site, As+2.33+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 1.88–2.77 Å. In the second As+2.33+ site, As+2.33+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.01–2.88 Å. In the third As+2.33+ site, As+2.33+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 1.92–2.82 Å. There are twenty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Sb+3.20+ and one As+2.33+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Sb+3.20+ and one As+2.33+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Tl1+ and two Sb+3.20+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Tl1+ and two Sb+3.20+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+, two Sb+3.20+, and one As+2.33+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Tl1+, one Sb+3.20+, and one As+2.33+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two Tl1+ and three Sb+3.20+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two Tl1+, two Sb+3.20+, and one As+2.33+ atom. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to two Tl1+, two Sb+3.20+, and one As+2.33+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to two Tl1+, one Sb+3.20+, and one As+2.33+ atom. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to one Sb+3.20+ and one As+2.33+ atom. In the twelfth S2- site, S2- is bonded in a distorted single-bond geometry to two Sb+3.20+ atoms. In the thirteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+ and two Sb+3.20+ atoms. In the fourteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+, one Sb+3.20+, and one As+2.33+ atom. In the fifteenth S2- site, S2- is bonded in a T-shaped geometry to three Sb+3.20+ atoms. In the sixteenth S2- site, S2- is bonded in a distorted T-shaped geometry to two Sb+3.20+ and one As+2.33+ atom. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to one Tl1+, two Sb+3.20+, and one As+2.33+ atom. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Sb+3.20+ and one As+2.33+ atom. In the nineteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Tl1+ and one Sb+3.20+ atom. In the twentieth S2- site, S2- is bonded in a distorted bent 150 degrees geometry to two Tl1+ and one Sb+3.20+ atom. In the twenty-first S2- site, S2- is bonded in a distorted water-like geometry to two Sb+3.20+ atoms. In the twenty-second S2- site, S2- is bonded in a distorted water-like geometry to two Sb+3.20+ atoms.