Materials Data on Cr8CoCu3Se16 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1728297· OSTI ID:1728297

Cr8CoCu3Se16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share a cornercorner with one CoSe4 tetrahedra, corners with five CuSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.51–2.56 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent CoSe4 tetrahedra, corners with four CuSe4 tetrahedra, and edges with six CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.51–2.56 Å. Co2+ is bonded to four equivalent Se2- atoms to form CoSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Co–Se bond lengths are 2.37 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–Se bond lengths are 2.40 Å. In the second Cu2+ site, Cu2+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with twelve CrSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cu–Se bond lengths are 2.40 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Co2+ atom. In the second Se2- site, Se2- is bonded to three Cr3+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing SeCr3Cu trigonal pyramids. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu2+ 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: 1728297
• Report Number(s): mp-1226059
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Cr-Cu-Se
Cr8CoCu3Se16
crystal structure