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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu2NiSn3S8 by Materials Project

NiCu2Sn3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent SnS6 octahedra. All Ni–S bond lengths are 2.45 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent NiS6 octahedra and corners with nine equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are three shorter (2.33 Å) and one longer (2.34 Å) Cu–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four equivalent SnS6 octahedra. There are four shorter (2.58 Å) and two longer (2.61 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ni2+, one Cu1+, and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuNi3(SnS4)2 by Materials Project

Ni3Cu(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. 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 NiS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. All Ni–S bond lengths are 2.24 Å. In the second Ni2+ site, Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with three equivalent NiS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.31–2.42 Å. Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent NiS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. All Cu–S bond lengths are 2.29 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent NiS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent NiS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.53–2.58 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Ni2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ni2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ni2+, one Cu2+, and two equivalent Sn4+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ni2+, one Cu2+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗