Materials Data on Sm3SiS6Cl by Materials Project

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

DOI:https://doi.org/10.17188/1684502· OSTI ID:1684502

Sm3SiS6Cl crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to seven S2- and one Cl1- atom. There are a spread of Sm–S bond distances ranging from 2.75–3.17 Å. The Sm–Cl bond length is 2.90 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to seven S2- and one Cl1- atom. There are a spread of Sm–S bond distances ranging from 2.74–3.16 Å. The Sm–Cl bond length is 2.88 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Cl1- atoms. There are a spread of Sm–S bond distances ranging from 2.76–3.09 Å. There are one shorter (2.85 Å) and one longer (3.14 Å) Sm–Cl bond lengths. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.16 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral 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 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. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four 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: 1684502
• Report Number(s): mp-1219229
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-S-Si-Sm
Sm3SiS6Cl
crystal structure