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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on InAgS2 by Materials Project

AgInS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and corners with eight equivalent InS4 tetrahedra. All Ag–S bond lengths are 2.58 Å. In3+ is bonded to four equivalent S2- atoms to form InS4 tetrahedra that share corners with four equivalent InS4 tetrahedra and corners with eight equivalent AgS4 tetrahedra. All In–S bond lengths are 2.51 Å. S2- is bonded to two equivalent Ag1+ and two equivalent In3+ atoms to form corner-sharing SIn2Ag2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InAgS2 by Materials Project

AgInS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent S2- atoms to form AgS6 octahedra that share corners with six equivalent InS6 octahedra, edges with six equivalent AgS6 octahedra, and edges with six equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ag–S bond lengths are 2.80 Å. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with six equivalent AgS6 octahedra, and edges with six equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All In–S bond lengths are 2.67 Å. S2- is bonded to three equivalent Ag1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SIn3Ag3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InAgS2 by Materials Project

AgInS2 is Chalcopyrite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and corners with eight equivalent InS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.57–2.62 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four equivalent InS4 tetrahedra and corners with eight equivalent AgS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.50–2.52 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+ and two equivalent In3+ atoms to form corner-sharing SIn2Ag2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Ag1+ and two equivalent In3+ atoms to form corner-sharing SIn2Ag2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InAgS2 by Materials Project

AgInS2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent S2- atoms to form distorted AgS6 octahedra that share corners with twelve equivalent InS6 octahedra, edges with six equivalent AgS6 octahedra, and faces with two equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are four shorter (2.70 Å) and two longer (3.22 Å) Ag–S bond lengths. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with twelve equivalent AgS6 octahedra, edges with six equivalent InS6 octahedra, and faces with two equivalent AgS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are two shorter (2.67 Å) and four longer (2.68 Å) In–S bond lengths. S2- is bonded in a 6-coordinate geometry to three equivalent Ag1+ and three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InAgS2 by Materials Project

AgInS2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ag1+ is bonded to five S2- atoms to form AgS5 trigonal bipyramids that share corners with eight equivalent AgS5 trigonal bipyramids and edges with six equivalent InS5 trigonal bipyramids. There are a spread of Ag–S bond distances ranging from 2.63–2.71 Å. In3+ is bonded to five S2- atoms to form InS5 trigonal bipyramids that share corners with eight equivalent InS5 trigonal bipyramids and edges with six equivalent AgS5 trigonal bipyramids. There are a spread of In–S bond distances ranging from 2.63–2.73 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ag1+ and two equivalent In3+ atoms to form SIn2Ag3 trigonal bipyramids that share corners with eight equivalent SIn2Ag3 trigonal bipyramids and edges with six equivalent SIn3Ag2 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ag1+ and three equivalent In3+ atoms to form SIn3Ag2 trigonal bipyramids that share corners with eight equivalent SIn3Ag2 trigonal bipyramids and edges with six equivalent SIn2Ag3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InAgS2 by Materials Project

AgInS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.45 Å) and three longer (2.73 Å) Ag–S bond lengths. In3+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are three shorter (2.61 Å) and three longer (2.74 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+ and three equivalent In3+ atoms to form distorted corner-sharing SIn3Ag trigonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ag1+ and three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗