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DOE OSTI2020

Materials Data on AgSbPbS3 by Materials Project

AgPbSbS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–3.49 Å. Pb2+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing PbS6 octahedra. The corner-sharing octahedra tilt angles range from 13–28°. There are a spread of Pb–S bond distances ranging from 2.87–3.27 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–3.26 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+, three equivalent Pb2+, and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SAg2SbPb3 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+, one Pb2+, and one Sb3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgSbPbS3 by Materials Project

AgPbSbS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share corners with four equivalent AgS6 octahedra, edges with two equivalent AgS6 octahedra, and edges with five equivalent PbS6 octahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are a spread of Ag–S bond distances ranging from 2.66–3.27 Å. Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with four equivalent PbS6 octahedra, edges with two equivalent PbS6 octahedra, and edges with five equivalent AgS6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Pb–S bond distances ranging from 2.91–3.07 Å. Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.54–3.19 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ag1+, one Pb2+, and two equivalent Sb3+ atoms to form a mixture of distorted edge and corner-sharing SAg3Sb2Pb octahedra. The corner-sharing octahedra tilt angles range from 6–14°. In the second S2- site, S2- is bonded to one Ag1+, three equivalent Pb2+, and two equivalent Sb3+ atoms to form distorted SAgSb2Pb3 octahedra that share corners with four equivalent SAgSb2Pb3 octahedra and edges with seven SAg3Sb2Pb octahedra. The corner-sharing octahedra tilt angles range from 8–12°. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ag1+, two equivalent Pb2+, and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgSbPbS3 by Materials Project

AgPbSbS3 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent PbS6 octahedra, corners with two equivalent SbS6 octahedra, edges with two equivalent AgS6 octahedra, edges with five equivalent PbS6 octahedra, and edges with five equivalent SbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ag–S bond distances ranging from 2.80–2.90 Å. Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent PbS6 octahedra, corners with two equivalent SbS6 octahedra, edges with two equivalent PbS6 octahedra, edges with five equivalent AgS6 octahedra, and edges with five equivalent SbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Pb–S bond distances ranging from 2.87–3.01 Å. Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent PbS6 octahedra, corners with two equivalent SbS6 octahedra, edges with two equivalent SbS6 octahedra, edges with five equivalent AgS6 octahedra, and edges with five equivalent PbS6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Sb–S bond distances ranging from 2.73–2.87 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SAg2Sb2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the second S2- site, S2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SAg2Sb2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third S2- site, S2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SAg2Sb2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°.

36 MATERIALS SCIENCE↗