Materials Data on FeCuS2 by Materials Project
CuFeS2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. All Fe–S bond lengths are 2.20 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and edges with two equivalent FeS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe3+ and two equivalent Cu1+ 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:
- 1662732
- Report Number(s):
- mp-1224949
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on FeCuS2 by Materials Project
Materials Data on FeCuS2 by Materials Project
Materials Data on FeCuS2 by Materials Project
Dataset
·
Thu Jul 16 00:00:00 EDT 2020
·
OSTI ID:1279897
Materials Data on FeCuS2 by Materials Project
Dataset
·
Fri Jul 24 00:00:00 EDT 2020
·
OSTI ID:1288953
Materials Data on FeCuS2 by Materials Project
Dataset
·
Wed Jul 15 00:00:00 EDT 2020
·
OSTI ID:1206911