Materials Data on Ce4CrS7 by Materials Project
Ce4CrS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six S2- atoms to form face-sharing CeS6 octahedra. There are a spread of Ce–S bond distances ranging from 2.77–2.79 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.73–3.35 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.74–3.34 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.75–3.35 Å. Cr2+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Cr–S bond distances ranging from 2.31–2.33 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ce3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Ce3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Ce3+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Cr2+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Cr2+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Cr2+ atom. In the seventh S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ce3+ and one Cr2+ 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:
- 1708145
- Report Number(s):
- mp-1192787
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Ce3AlCdS7 by Materials Project
Materials Data on Ce3AlCrS7 by Materials Project
Materials Data on Ce3AgGeS7 by Materials Project
Dataset
·
Sat May 02 00:00:00 EDT 2020
·
OSTI ID:1740132
Materials Data on Ce3AlCrS7 by Materials Project
Dataset
·
Thu Jul 23 00:00:00 EDT 2020
·
OSTI ID:1311588
Materials Data on Ce3AgGeS7 by Materials Project
Dataset
·
Thu Jul 23 00:00:00 EDT 2020
·
OSTI ID:1311600