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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on AgSbS2 by Materials Project

AgSbS2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent SbS6 octahedra, corners with four equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent SbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ag–S bond distances ranging from 2.74–2.96 Å. Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with four equivalent SbS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Sb–S bond distances ranging from 2.74–2.78 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SAg3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second S2- site, S2- is bonded to three equivalent Ag1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SAg3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgSbS2 by Materials Project

AgSbS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted square co-planar geometry to four S2- atoms. There are two shorter (2.41 Å) and two longer (3.07 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted tetrahedral geometry to four S2- atoms. There are two shorter (2.58 Å) and two longer (2.64 Å) Ag–S bond lengths. Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ag1+ and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgSbS2 by Materials Project

AgSbS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent SbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.70 Å) and four longer (2.81 Å) Ag–S bond lengths. Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with six equivalent SbS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.70 Å) and four longer (2.81 Å) Sb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+ and four equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SAg2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Ag1+ and two equivalent Sb3+ atoms to form SAg4Sb2 octahedra that share corners with six equivalent SAg4Sb2 octahedra and edges with twelve SAg2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgSbS2 by Materials Project

AgSbS2 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 SbS6 octahedra, edges with six equivalent AgS6 octahedra, and edges with six equivalent SbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–S bond lengths are 2.78 Å. Sb3+ is bonded to six equivalent S2- atoms to form SbS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with six equivalent AgS6 octahedra, and edges with six equivalent SbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–S bond lengths are 2.79 Å. S2- is bonded to three equivalent Ag1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SAg3Sb3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgSbS2 by Materials Project

AgSbS2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.58 Å) and two longer (2.66 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.41–3.14 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.55 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.55 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ag1+ and two Sb3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Ag1+ and two Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Ag1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗