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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TlBi(PS3)2 by Materials Project

TlBi(PS3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.26–3.65 Å. Bi1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.76–3.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.08 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.98–2.07 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Tl1+ and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Bi1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Tl1+, one Bi1+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+, one Bi1+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, two equivalent Bi1+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Tl1+, one Bi1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlBiP2S7 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2BiP2S7 by Materials Project

Tl2BiP2S7 crystallizes in the monoclinic C2/c 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 3.23–3.70 Å. In the second 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 3.10–3.94 Å. Bi2+ is bonded to seven S2- atoms to form distorted BiS7 pentagonal bipyramids that share corners with two equivalent BiS7 pentagonal bipyramids, a cornercorner with one PS4 tetrahedra, and edges with two equivalent PS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.78–3.09 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.06 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one BiS7 pentagonal bipyramid and edges with two equivalent BiS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.04–2.08 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi2+, and one P5+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Tl1+, one Bi2+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Tl1+, one Bi2+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Tl1+, one Bi2+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three Tl1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one Tl1+, two equivalent Bi2+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Tl1+, one Bi2+, and one P5+ atom.

36 MATERIALS SCIENCE↗