Materials Data on ZnCr4CuSe8 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1738821· OSTI ID:1738821

Cr4CuZnSe8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three equivalent CuSe4 tetrahedra, corners with three equivalent ZnSe4 tetrahedra, and edges with six equivalent CrSe6 octahedra. There are three shorter (2.52 Å) and three longer (2.55 Å) Cr–Se bond lengths. Cu2+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cu–Se bond lengths are 2.42 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Zn–Se bond lengths are 2.46 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom. In the second Se2- site, Se2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SeZnCr3 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: 1738821
• Report Number(s): mp-1215619
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Cu-Se-Zn
ZnCr4CuSe8
crystal structure