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4 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Co2CuS4 by Materials Project

CuCo2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Co3+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent CoS6 octahedra. All Co–S bond lengths are 2.25 Å. Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Cu–S bond lengths are 2.26 Å. S2- is bonded to three equivalent Co3+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing SCo3Cu trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoCuS4 by Materials Project

CoCuS4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co2+ is bonded to six S1- atoms to form CoS6 octahedra that share corners with four equivalent CoS6 octahedra, corners with eight equivalent CuS6 octahedra, and corners with six SCoCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Co–S bond distances ranging from 2.30–2.33 Å. Cu2+ is bonded to six S1- atoms to form CuS6 octahedra that share corners with four equivalent CuS6 octahedra, corners with eight equivalent CoS6 octahedra, and corners with six SCoCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Cu–S bond distances ranging from 2.39–2.53 Å. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded to one Co2+, two equivalent Cu2+, and one S1- atom to form distorted SCoCu2S tetrahedra that share a cornercorner with one CoS6 octahedra, corners with two equivalent CuS6 octahedra, and corners with fifteen SCoCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 69–80°. The S–S bond length is 2.07 Å. In the second S1- site, S1- is bonded to two equivalent Co2+, one Cu2+, and one S1- atom to form distorted SCo2CuS tetrahedra that share a cornercorner with one CuS6 octahedra, corners with two equivalent CoS6 octahedra, and corners with fifteen SCoCu2S tetrahedra. The corner-sharing octahedra tilt angles range from 73–83°. The S–S bond length is 2.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Co3Cu by Materials Project

Er2Co3Cu is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to nine equivalent Co and three equivalent Cu atoms. There are six shorter (2.94 Å) and three longer (3.02 Å) Er–Co bond lengths. All Er–Cu bond lengths are 2.95 Å. Co is bonded to six equivalent Er, four equivalent Co, and two equivalent Cu atoms to form CoEr6Co4Cu2 cuboctahedra that share corners with four equivalent CuEr6Co6 cuboctahedra, corners with fourteen equivalent CoEr6Co4Cu2 cuboctahedra, edges with six equivalent CoEr6Co4Cu2 cuboctahedra, faces with six equivalent CuEr6Co6 cuboctahedra, and faces with twelve equivalent CoEr6Co4Cu2 cuboctahedra. All Co–Co bond lengths are 2.51 Å. Both Co–Cu bond lengths are 2.54 Å. Cu is bonded to six equivalent Er and six equivalent Co atoms to form CuEr6Co6 cuboctahedra that share corners with six equivalent CuEr6Co6 cuboctahedra, corners with twelve equivalent CoEr6Co4Cu2 cuboctahedra, edges with six equivalent CuEr6Co6 cuboctahedra, and faces with eighteen equivalent CoEr6Co4Cu2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co5CuS8 by Materials Project

Co5CuS8 is Spinel-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with three equivalent CoS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, and edges with six equivalent CoS6 octahedra. There are three shorter (2.23 Å) and three longer (2.28 Å) Co–S bond lengths. In the second Co+2.80+ site, Co+2.80+ is bonded to four equivalent S2- atoms to form corner-sharing CoS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Co–S bond lengths are 2.15 Å. Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Cu–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Co+2.80+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing SCo3Cu trigonal pyramids. In the second S2- site, S2- is bonded to four Co+2.80+ atoms to form distorted SCo4 trigonal pyramids that share corners with twelve SCo3Cu trigonal pyramids and edges with three equivalent SCo4 trigonal pyramids.

36 MATERIALS SCIENCE↗