Materials Data on La3AlCrS7 by Materials Project
La3CrAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.47 Å. Cr2+ is bonded to six equivalent S2- atoms to form face-sharing CrS6 octahedra. There are three shorter (2.54 Å) and three longer (2.55 Å) Cr–S bond lengths. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.23 Å) and three longer (2.26 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Al3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Al3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent La3+ and two equivalent Cr2+ atoms.
- 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:
- 1309303
- Report Number(s):
- mp-861904
- Country of Publication:
- United States
- Language:
- English
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