DOI: 10.17188/1741888
title: Materials Data on Tl3Bi3(PS4)4 by Materials Project

description: Tl3Bi3(PS4)4 crystallizes in the monoclinic P2_1/c 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 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 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.12–3.68 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.14–3.57 Å. In the fourth 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 3.20–4.00 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.16–3.79 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.14–3.44 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.82–3.16 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.76–3.25 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.73–3.47 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.71–3.44 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.71–3.36 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.48 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.05 Å) and one longer (2.08 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.08 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.08 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.07 Å) P–S bond lengths. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.08 Å. In the seventh P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. In the eighth P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, one Bi3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, two Bi3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Bi3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Tl1+, two Bi3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two Tl1+, one Bi3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+, one Bi3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+, one Bi3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two Tl1+, one Bi3+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to two Tl1+, one Bi3+, and one P5+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to two Tl1+, one Bi3+, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to two Tl1+, one Bi3+, and one P5+ atom. In the twelfth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to two Tl1+, one Bi3+, and one P5+ atom. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to two Tl1+, one Bi3+, and one P5+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, one Bi3+, and one P5+ atom. In the fifteenth S2- site, S2- is bonded in a 1-coordinate geometry to two Tl1+, one Bi3+, and one P5+ atom. In the sixteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, one Bi3+, and one P5+ atom. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to two Tl1+, one Bi3+, and one P5+ atom. In the eighteenth S2- site, S2- is bonded in a 1-coordinate geometry to two Tl1+, one Bi3+, and one P5+ atom. In the nineteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, one Bi3+, and one P5+ atom. In the twentieth S2- site, S2- is bonded in a 1-coordinate geometry to two Tl1+, one Bi3+, and one P5+ atom. In the twenty-first S2- site, S2- is bonded in a 1-coordinate geometry to three Bi3+ and one P5+ atom. In the twenty-second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Tl1+, one Bi3+, and one P5+ atom. In the twenty-third S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+, one Bi3+, and one P5+ atom. In the twenty-fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, two Bi3+, and one P5+ atom. In the twenty-fifth S2- site, S2- is bonded in a 1-coordinate geometry to two Tl1+, one Bi3+, and one P5+ atom. In the twenty-sixth S2- site, S2- is bonded in a 1-coordinate geometry to two Tl1+, one Bi3+, and one P5+ atom. In the twenty-seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Bi3+ and one P5+ atom. In the twenty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Tl1+, two Bi3+, and one P5+ atom. In the twenty-ninth S2- site, S2- is bonded in a distorted single-bond geometry to one Tl1+, one Bi3+, and one P5+ atom. In the thirtieth S2- site, S2- is bonded in a 1-coordinate geometry to three Bi3+ and one P5+ atom. In the thirty-first S2- site, S2- is bonded in a 4-coordinate geometry to one Tl1+, two Bi3+, and one P5+ atom. In the thirty-second S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, two Bi3+, and one P5+ atom.