Materials Data on ScTlP2S7 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1728312· OSTI ID:1728312

ScTlP2S7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with two equivalent PS4 tetrahedra and edges with two equivalent PS4 tetrahedra. There are a spread of Sc–S bond distances ranging from 2.58–2.64 Å. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.46–3.82 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ScS6 octahedra, a cornercorner with one PS4 tetrahedra, and an edgeedge with one ScS6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of P–S bond distances ranging from 2.02–2.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Sc3+, one Tl1+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Sc3+, one Tl1+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Tl1+ and two equivalent P5+ atoms. In the fourth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Sc3+, one Tl1+, 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: 1728312
• Report Number(s): mp-1095287
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
P-S-Sc-Tl
ScTlP2S7
crystal structure