Materials Data on TlBiP2S7 by Materials Project

Abstract

TlBiP2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.30–3.60 Å. Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.82–3.36 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.03–2.15 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.14 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Bi3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Tl1+, one Bi3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Tl1+, one Bi3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, one Bi3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Tl1+, one Bi3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two P5+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Bi3+ and one P5+ atom.