Materials Data on Sm3B(SO)3 by Materials Project
Sm3B(SO)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to six S2- and one O2- atom. There are a spread of Sm–S bond distances ranging from 2.82–2.89 Å. The Sm–O bond length is 2.44 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four O2- atoms. There are a spread of Sm–S bond distances ranging from 2.80–2.94 Å. There are a spread of Sm–O bond distances ranging from 2.32–2.56 Å. In the third Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to six S2- and three O2- atoms. There are a spread of Sm–S bond distances ranging from 2.89–3.15 Å. There are a spread of Sm–O bond distances ranging from 2.49–2.61 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to five Sm3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ 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:
- 1705252
- Report Number(s):
- mp-1105337
- Country of Publication:
- United States
- Language:
- English
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