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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on In2Ni3S2 by Materials Project

Ni3In2S2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni is bonded in a distorted linear geometry to four In and two equivalent S atoms. There are two shorter (2.72 Å) and two longer (2.76 Å) Ni–In bond lengths. Both Ni–S bond lengths are 2.17 Å. There are two inequivalent In sites. In the first In site, In is bonded to six equivalent Ni atoms to form distorted InNi6 cuboctahedra that share corners with six equivalent InNi6 cuboctahedra and edges with six equivalent InNi6S2 hexagonal bipyramids. In the second In site, In is bonded to six equivalent Ni and two equivalent S atoms to form InNi6S2 hexagonal bipyramids that share corners with six equivalent InNi6S2 hexagonal bipyramids and edges with six equivalent InNi6 cuboctahedra. Both In–S bond lengths are 3.04 Å. S is bonded in a 4-coordinate geometry to three equivalent Ni and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2NiS4 by Materials Project

NiIn2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ni2+ is bonded to four equivalent S2- atoms to form NiS4 tetrahedra that share corners with twelve equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ni–S bond lengths are 2.28 Å. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with six equivalent NiS4 tetrahedra and edges with six equivalent InS6 octahedra. All In–S bond lengths are 2.65 Å. S2- is bonded in a rectangular see-saw-like geometry to one Ni2+ and three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2NiS4 by Materials Project

NiIn2S4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six equivalent InS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four equivalent InS6 octahedra. There are two shorter (2.37 Å) and four longer (2.42 Å) Ni–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with six equivalent NiS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are two shorter (2.54 Å) and two longer (2.55 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent NiS6 octahedra. There are four shorter (2.62 Å) and two longer (2.63 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ni2+ and two In3+ atoms to form a mixture of distorted corner and edge-sharing SIn2Ni2 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ni2+ and three In3+ atoms.

36 MATERIALS SCIENCE↗