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All sourcesNASA NTRSDOE OSTI
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 AgSb3PbS6 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag5Sb23(PbS4)12 by Materials Project

Ag5Sb23(PbS4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ag sites. In the first Ag site, Ag is bonded in a distorted see-saw-like geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.74 Å. In the second Ag site, Ag is bonded in a see-saw-like geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.49–2.79 Å. In the third Ag site, Ag is bonded in a see-saw-like geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.77 Å. In the fourth Ag site, Ag is bonded in a see-saw-like geometry to four S atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.75 Å. In the fifth Ag site, Ag is bonded to six S atoms to form AgS6 octahedra that share corners with two equivalent PbS6 octahedra and an edgeedge with one PbS6 octahedra. The corner-sharing octahedra tilt angles range from 14–28°. There are a spread of Ag–S bond distances ranging from 2.67–2.98 Å. There are twelve inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Pb–S bond distances ranging from 2.77–3.10 Å. In the second Pb site, Pb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.10 Å. In the third Pb site, Pb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.05 Å. In the fourth Pb site, Pb is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Pb–S bond distances ranging from 2.88–3.15 Å. In the fifth Pb site, Pb is bonded in a 7-coordinate geometry to seven S atoms. There are a spread of Pb–S bond distances ranging from 2.94–3.24 Å. In the sixth Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.91–3.15 Å. In the seventh Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.94–3.12 Å. In the eighth Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.96–3.13 Å. In the ninth Pb site, Pb is bonded to six S atoms to form PbS6 octahedra that share corners with two equivalent AgS6 octahedra, an edgeedge with one PbS6 octahedra, and an edgeedge with one SbS6 octahedra. The corner-sharing octahedra tilt angles range from 14–28°. There are a spread of Pb–S bond distances ranging from 2.88–3.13 Å. In the tenth Pb site, Pb is bonded to six S atoms to form PbS6 octahedra that share corners with two equivalent SbS6 octahedra, an edgeedge with one PbS6 octahedra, and an edgeedge with one SbS6 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. There are a spread of Pb–S bond distances ranging from 2.89–3.09 Å. In the eleventh Pb site, Pb is bonded to six S atoms to form PbS6 octahedra that share corners with two equivalent SbS6 octahedra, an edgeedge with one AgS6 octahedra, and an edgeedge with one PbS6 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. There are a spread of Pb–S bond distances ranging from 2.85–3.06 Å. In the twelfth Pb site, Pb is bonded to six S atoms to form PbS6 octahedra that share corners with two equivalent SbS6 octahedra, an edgeedge with one PbS6 octahedra, and an edgeedge with one SbS6 octahedra. The corner-sharing octahedra tilt angles range from 12–26°. There are a spread of Pb–S bond distances ranging from 2.87–3.13 Å. There are twenty-three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.50–2.58 Å. In the second Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.59 Å. In the third Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.50 Å) and two longer (2.57 Å) Sb–S bond lengths. In the fourth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.46 Å) and two longer (2.56 Å) Sb–S bond lengths. In the fifth Sb site, Sb is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.53–2.87 Å. In the sixth Sb site, Sb is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.54–2.94 Å. In the seventh Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.55–2.87 Å. In the eighth Sb site, Sb is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.51–2.96 Å. In the ninth Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.96 Å. In the tenth Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.50–2.94 Å. In the eleventh Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.50–2.93 Å. In the twelfth Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.43–2.97 Å. In the thirteenth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.57 Å. In the fourteenth Sb site, Sb is bonded in a distorted T-shaped geometry to three S atoms. There are two shorter (2.51 Å) and one longer (2.53 Å) Sb–S bond lengths. In the fifteenth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.59 Å. In the sixteenth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.43–2.57 Å. In the seventeenth Sb site, Sb is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.54 Å. In the eighteenth Sb site, Sb is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.53 Å. In the nineteenth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.49 Å) and one longer (2.54 Å) Sb–S bond lengths. In the twentieth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.54 Å. In the twenty-first Sb site, Sb is bonded to six S atoms to form SbS6 octahedra that share corners with two equivalent PbS6 octahedra and an edgeedge with one PbS6 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. There are a spread of Sb–S bond distances ranging from 2.70–2.89 Å. In the twenty-second Sb site, Sb is bonded to six S atoms to form SbS6 octahedra that share corners with two equivalent PbS6 octahedra and an edgeedge with one PbS6 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. There are a spread of Sb–S bond distances ranging from 2.69–2.94 Å. In the twenty-third Sb site, Sb is bonded to six S atoms to form SbS6 octahedra that share corners with two equivalent PbS6 octahedra and an edgeedge with one PbS6 octahedra. The corner-sharing octahedra tilt angles range from 12–26°. There are a spread of Sb–S bond distances ranging from 2.68–2.94 Å. There are forty-eight inequivalent S sites. In the first S site, S is bonded in a rectangular see-saw-like geometry to one Pb and three Sb atoms. In the second S site, S is bonded in a distorted rectangular see-saw-like geometry to one Ag, one Pb, and two Sb atoms. In the third S site, S is bonded in a distorted rectangular see-saw-like geometry to one Pb and three Sb atoms. In the fourth S site, S is bonded in a distorted rectangular see-saw-like geometry to one Pb and three Sb atoms. In the fifth S site, S is bonded to one Ag, two Pb, and one Sb atom to form distorted corner-sharing SAgSbPb2 tetrahedra. In the sixth S site, S is bonded to two Pb and two Sb atoms to form distorted corner-sharing SSb2Pb2 tetrahedra. In the seventh S site, S is bonded to two Pb and two Sb atoms to form distorted corner-sharing SSb2Pb2 tetrahedra. In the eighth S site, S is bonded in a 4-coordinate geometry to two Pb and two Sb atoms. In the ninth S site, S is bonded to one Ag, two Pb, and one Sb atom to form distorted corner-sharing SAgSbPb2 tetrahedra. In the tenth S site, S is bonded to one Ag, two Pb, and one Sb atom to form distorted corner-sharing SAgSbPb2 tetrahedra. In the eleventh S site, S is bonded to one Ag, two Pb, and one Sb atom to form distorted corner-sharing SAgSbPb2 tetrahedra. In the twelfth S site, S is bonded in a 4-coordinate geometry to one Ag, two Pb, and one Sb atom. In the thirteenth S site, S is bonded in a 4-coordinate geometry to one Ag, one Pb, and two Sb atoms. In the fourteenth S site, S is bonded in a 4-coordinate geometry to one Ag, one Pb, and two Sb atoms. In the fifteenth S site, S is bonded in a 4-coordinate geometry to one Ag, one Pb, and two Sb atoms. In the sixteenth S site, S is bonded in a 5-coordinate geometry to two Ag, two Pb, and one Sb atom. In the seventeenth S site, S is bonded in a 4-coordinate geometry to two Pb and two Sb atoms. In the eighteenth S site, S is bonded in a 4-coordinate geometry to two Pb and two Sb atoms. In the nineteenth S site, S is bonded in a 4-coordinate geometry to two Pb and two Sb atoms. In the twentieth S site, S is bonded in a 4-coordinate geometry to two Pb and two Sb atoms. In the twenty-first S site, S is bonded in a 2-coordinate geometry to one Ag, one Pb, and one Sb atom. In the twenty-second S site, S is bonded in a 2-coordinate geometry to one Ag, one Pb, and one Sb atom. In the twenty-third S site, S is bonded in a 2-coordinate geometry to one Ag, one Pb, and one Sb atom. In the twenty-fourth S site, S is bonded in a 2-coordinate geometry to one Ag, one Pb, and one Sb atom. In the twenty-fifth S site, S is bonded in a distorted see-saw-like geometry to one Ag, two Pb, and one Sb atom. In the twenty-sixth S site, S is bonded in a distorted see-saw-like geometry to two Pb and two Sb atoms. In the twenty-seventh S site, S is bonded in a 4-coordinate geometry to two Pb and two Sb atoms. In the twenty-eighth S site, S is bonded in a 4-coordinate geometry to two Pb and two Sb atoms. In the twenty-ninth S site, S is bonded in a distorted rectangular see-saw-like geometry to one Ag, two Pb, and one Sb atom. In the thirtieth S site, S is bonded in a distorted rectangular see-saw-like geometry to two Pb and two Sb atoms. In the thirty-first S site, S is bonded in a distorted rectangular see-saw-like geometry to two Pb and two Sb atoms. In the thirty-second S site, S is bonded in a distorted rectangular see-saw-like geometry to two Pb and two Sb atoms. In the thirty-third S site, S is bonded in a distorted L-shaped geometry to one Pb and two Sb atoms. In the thirty-fourth S site, S is bonded in a 2-coordinate geometry to one Pb and two Sb atoms. In the thirty-fifth S site, S is bonded in a 2-coordinate geometry to one Pb and two Sb atoms. In the thirty-sixth S site, S is bonded in a distorted L-shaped geometry to one Pb and two Sb atoms. In the thirty-seventh S site, S is bonded in a 3-coordinate geometry to one Ag, one Pb, and two Sb atoms. In the thirty-eighth S site, S is bonded in a 4-coordinate geometry to one Ag, one Pb, and two Sb atoms. In the thirty-ninth S site, S is bonded in a distorted rectangular see-saw-like geometry to one Ag, one Pb, and two Sb atoms. In the fortieth S site, S is bonded in a 4-coordi

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↗
DOE OSTI2020

Materials Data on AgSb(PbS2)2 by Materials Project

AgSb(PbS2)2 is Caswellsilverite-derived structured and crystallizes in the tetragonal I4/mmm 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 SbS6 octahedra, and edges with eight equivalent PbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.87 Å) and two longer (3.33 Å) Ag–S bond lengths. Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with six equivalent PbS6 octahedra, edges with four equivalent AgS6 octahedra, edges with four equivalent PbS6 octahedra, and edges with four equivalent SbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are four shorter (2.89 Å) and two longer (3.02 Å) Pb–S bond lengths. 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 AgS6 octahedra, and edges with eight equivalent PbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.71 Å) and four longer (2.87 Å) Sb–S bond lengths. 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 corner and edge-sharing SAg2Sb2Pb2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both S–Ag bond lengths are 2.87 Å. Both S–Sb bond lengths are 2.87 Å. In the second S2- site, S2- is bonded to one Ag1+, four equivalent Pb2+, and one Sb3+ atom to form SAgSbPb4 octahedra that share corners with six equivalent SAgSbPb4 octahedra and edges with twelve SAg2Sb2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the third S2- site, S2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Sb3+ atoms to form SAg2Sb2Pb2 octahedra that share corners with six SAg2Sb2Pb2 octahedra and edges with twelve SAgSbPb4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗