Materials Data on Sm3NbS3O4 by Materials Project

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

DOI:https://doi.org/10.17188/1191607· OSTI ID:1191607

Sm3NbO4S3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Sm–S bond distances ranging from 2.88–3.09 Å. There are a spread of Sm–O bond distances ranging from 2.34–2.95 Å. In the second Sm3+ site, Sm3+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of Sm–S bond distances ranging from 2.89–2.96 Å. There are a spread of Sm–O bond distances ranging from 2.38–2.49 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to four S2- and four O2- atoms. There are a spread of Sm–S bond distances ranging from 2.79–3.12 Å. There are a spread of Sm–O bond distances ranging from 2.31–2.47 Å. Nb5+ is bonded in a 4-coordinate geometry to two S2- and four O2- atoms. There are one shorter (2.60 Å) and one longer (2.68 Å) Nb–S bond lengths. There are a spread of Nb–O bond distances ranging from 1.93–2.11 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to six Sm3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Nb5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Sm3+ and one Nb5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sm3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a tetrahedral geometry to three Sm3+ and one Nb5+ 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: 1191607
• Report Number(s): mp-16135
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Nb-O-S-Sm
Sm3NbS3O4
crystal structure