Materials Data on CeSb(SBr)2 by Materials Project
CeSbS2Br2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CeSbS2Br2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to three S2- and six Br1- atoms. There are a spread of Ce–S bond distances ranging from 2.96–3.34 Å. There are a spread of Ce–Br bond distances ranging from 3.10–3.39 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to five S2- and four Br1- atoms. There are a spread of Ce–S bond distances ranging from 3.00–3.18 Å. There are a spread of Ce–Br bond distances ranging from 3.09–3.21 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.57 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.55 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ce3+ and two Sb3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Ce3+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Sb3+ atom. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two Ce3+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Ce3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce3+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1283628
- Report Number(s):
- mp-680417
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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