Materials Data on Sm3Si2S8Br by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1268859· OSTI ID:1268859

Sm3Si2S8Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Sm–S bond distances ranging from 2.89–3.04 Å. The Sm–Br bond length is 3.44 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of Sm–S bond distances ranging from 2.87–3.39 Å. The Sm–Br bond length is 2.97 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.12 Å) and two longer (2.13 Å) Si–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Sm3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. Br1- is bonded in a 1-coordinate geometry to three Sm3+ atoms.

• 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: 1268859
• Report Number(s): mp-555527
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Br-S-Si-Sm
Sm3Si2S8Br
crystal structure