Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Materials Data on Cr4CdFeS8 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1754108· OSTI ID:1754108
Cr4FeCdS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.40 Å) and three longer (2.46 Å) Cr–S bond lengths. Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Fe–S bond lengths are 2.35 Å. Cd2+ is bonded to four equivalent S2- atoms to form CdS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Cd–S bond lengths are 2.49 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cr3+ and one Cd2+ atom to form distorted SCr3Cd tetrahedra that share corners with three equivalent SCr3Cd tetrahedra, corners with nine equivalent SCr3Fe trigonal pyramids, and edges with three equivalent SCr3Cd tetrahedra. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Fe2+ atom to form distorted SCr3Fe trigonal pyramids that share corners with nine equivalent SCr3Cd tetrahedra, corners with three equivalent SCr3Fe trigonal pyramids, and edges with three equivalent SCr3Fe trigonal pyramids.
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:
1754108
Report Number(s):
mp-1226325
Country of Publication:
United States
Language:
English

Similar Records

Materials Data on Cr8Cd3CuS16 by Materials Project
Dataset · Thu Apr 30 00:00:00 EDT 2020 · OSTI ID:1744249
Materials Data on ZnCr4CdS8 by Materials Project
Dataset · Sun May 03 00:00:00 EDT 2020 · OSTI ID:1752379
Materials Data on MnCr4CdS8 by Materials Project
Dataset · Sat May 02 00:00:00 EDT 2020 · OSTI ID:1689662

Related Subjects

36 MATERIALS SCIENCE
Cd-Cr-Fe-S
Cr4CdFeS8
crystal structure