Materials Data on TlBi(PS3)2 by Materials Project

Dataset · Sat May 09 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1269437· OSTI ID:1269437

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1269437
• Report Number(s): mp-556592
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-P-S-Tl
TlBi(PS3)2
crystal structure