Materials Data on LaTl(PS3)2 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1652831· OSTI ID:1652831

LaTl(PS3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of La–S bond distances ranging from 3.01–3.26 Å. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.28–3.69 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.04 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.03 Å) and two longer (2.05 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one P4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent La3+, one Tl1+, and one P4+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one La3+, two equivalent Tl1+, and one P4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one La3+, two equivalent Tl1+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Tl1+, and one P4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent La3+, one Tl1+, and one P4+ 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: 1652831
• Report Number(s): mp-1195614
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-P-S-Tl
LaTl(PS3)2
crystal structure