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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Co(NiS2)2 by Materials Project

CoNi2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Co4+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with twelve equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Co–S bond lengths are 2.13 Å. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent CoS4 tetrahedra and edges with six equivalent NiS6 octahedra. All Ni–S bond lengths are 2.29 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Co4+ and three equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(NiS2)2 by Materials Project

CoNi2S4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Co4+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with six equivalent NiS4 tetrahedra, edges with two equivalent CoS6 octahedra, and edges with four equivalent NiS6 octahedra. There are two shorter (2.24 Å) and four longer (2.25 Å) Co–S bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with six equivalent CoS6 octahedra and corners with six equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are two shorter (2.17 Å) and two longer (2.19 Å) Ni–S bond lengths. In the second Ni2+ site, Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six equivalent NiS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four equivalent CoS6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Co4+ and three Ni2+ atoms to form a mixture of distorted edge and corner-sharing SCoNi3 trigonal pyramids. In the second S2- site, S2- is bonded to two equivalent Co4+ and two Ni2+ atoms to form a mixture of distorted edge and corner-sharing SCo2Ni2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(NiS2)2 by Materials Project

CoNi2S4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Co4+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four equivalent CoS6 octahedra, corners with four equivalent NiS6 octahedra, edges with four equivalent NiS6 octahedra, and faces with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Co–S bond distances ranging from 2.19–2.45 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent CoS6 octahedra, corners with eight equivalent NiS6 octahedra, edges with two equivalent CoS6 octahedra, edges with two equivalent NiS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Ni–S bond distances ranging from 2.24–2.52 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Co4+ and three equivalent Ni2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Co4+ and three equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(NiS2)2 by Materials Project

CoNi2S4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Co4+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four equivalent NiS6 octahedra, edges with two equivalent CoS6 octahedra, edges with four equivalent NiS6 octahedra, and faces with two equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.25 Å) and four longer (2.30 Å) Co–S bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with eight equivalent NiS6 octahedra, edges with two equivalent NiS6 octahedra, and edges with four equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.26 Å) and two longer (2.41 Å) Ni–S bond lengths. In the second Ni2+ site, Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with four equivalent CoS6 octahedra, corners with eight equivalent NiS6 octahedra, edges with two equivalent NiS6 octahedra, and faces with two equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.35 Å) and four longer (2.37 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Co4+ and three Ni2+ atoms to form distorted SCo2Ni3 square pyramids that share corners with five equivalent SCo2Ni3 square pyramids, corners with four equivalent SCoNi3 trigonal pyramids, edges with four equivalent SCo2Ni3 square pyramids, and edges with four equivalent SCoNi3 trigonal pyramids. In the second S2- site, S2- is bonded to one Co4+ and three Ni2+ atoms to form distorted SCoNi3 trigonal pyramids that share corners with four equivalent SCo2Ni3 square pyramids, corners with six equivalent SCoNi3 trigonal pyramids, edges with four equivalent SCo2Ni3 square pyramids, and an edgeedge with one SCoNi3 trigonal pyramid.

36 MATERIALS SCIENCE↗