Materials Data on Cs2CeAsS3Cl2 by Materials Project
Cs2CeAsS3Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to three S2- and four Cl1- atoms to form distorted corner-sharing CsS3Cl4 pentagonal bipyramids. There are one shorter (3.48 Å) and two longer (3.57 Å) Cs–S bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.51–3.76 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to five S2- and four Cl1- atoms. There are a spread of Cs–S bond distances ranging from 3.46–3.85 Å. There are a spread of Cs–Cl bond distances ranging from 3.54–3.84 Å. Ce3+ is bonded in a 9-coordinate geometry to seven S2- and two Cl1- atoms. There are a spread of Ce–S bond distances ranging from 2.98–3.42 Å. Both Ce–Cl bond lengths are 2.90 Å. As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.26 Å) and two longer (2.27 Å) As–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two Cs1+, three equivalent Ce3+, and one As3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, two equivalent Ce3+, and one As3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Ce3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Ce3+ atom.
- 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:
- 1276444
- Report Number(s):
- mp-572902
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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