Materials Data on TlSb3(AsS4)2 by Materials Project
TlSb3(AsS4)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.22–3.76 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.20–3.58 Å. There are six inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–3.06 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.51–3.17 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.54 Å. In the fourth Sb+4.33+ site, Sb+4.33+ is bonded in a square pyramidal geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.82 Å. In the fifth Sb+4.33+ site, Sb+4.33+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.24 Å. In the sixth Sb+4.33+ site, Sb+4.33+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.50–2.80 Å. There are four inequivalent As1+ sites. In the first As1+ site, As1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.96 Å. In the second As1+ site, As1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.29–2.34 Å. In the third As1+ site, As1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.34 Å) As–S bond lengths. In the fourth As1+ site, As1+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.37 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tl1+, one Sb+4.33+, and one As1+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to two Sb+4.33+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two Sb+4.33+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two Sb+4.33+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+, two Sb+4.33+, and one As1+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and two Sb+4.33+ atoms. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+, two Sb+4.33+, and one As1+ atom. In the eighth S2- site, S2- is bonded in an L-shaped geometry to one Sb+4.33+ and one As1+ atom. In the ninth S2- site, S2- is bonded in a distorted L-shaped geometry to one Tl1+, one Sb+4.33+, and one As1+ atom. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to two Sb+4.33+ and one As1+ atom. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+ and two As1+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to one Tl1+, one Sb+4.33+, and two As1+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted water-like geometry to one Tl1+, one Sb+4.33+, and one As1+ atom. In the fourteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+, two Sb+4.33+, and one As1+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two Sb+4.33+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Tl1+, two Sb+4.33+, and one As1+ atom.