Materials Data on TlSb(PS3)2 by Materials Project

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

DOI:https://doi.org/10.17188/1743172· OSTI ID:1743172

TlSb(PS3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Tl3+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 3.33–3.44 Å. Sb1- 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 2.57–2.84 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 1.97–2.07 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 2.00–2.09 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Sb1- and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Tl3+, one Sb1-, and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Sb1- and one P5+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Sb1- and one P5+ atom. In the fifth S2- site, S2- is bonded in a single-bond geometry to one Tl3+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to one Tl3+ 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: 1743172
• Report Number(s): mp-1105300
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
P-S-Sb-Tl
TlSb(PS3)2
crystal structure