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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SnPbS3 by Materials Project

PbSnS3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.77–3.70 Å. Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.52–2.65 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Pb2+ and three equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Pb2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to four equivalent Pb2+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnPbS2 by Materials Project

PbSnS2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.50 Å. Sn2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.59 Å) and two longer (2.68 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and two equivalent Sn2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Pb2+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnPbS2 by Materials Project

PbSnS2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is one-dimensional and consists of two PbS ribbons oriented in the (1, 0, 0) direction and two SnS ribbons oriented in the (1, 0, 0) direction. In each PbS ribbon, Pb2+ is bonded in an L-shaped geometry to two equivalent S2- atoms. There are one shorter (2.54 Å) and one longer (2.55 Å) Pb–S bond lengths. S2- is bonded in an L-shaped geometry to two equivalent Pb2+ atoms. In each SnS ribbon, Sn2+ is bonded in a water-like geometry to two equivalent S2- atoms. Both Sn–S bond lengths are 2.48 Å. S2- is bonded in a water-like geometry to two equivalent Sn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnPb4S5 by Materials Project

Pb4SnS5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with six PbS6 octahedra, edges with four equivalent SnS6 octahedra, and edges with eight PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Pb–S bond distances ranging from 2.98–3.03 Å. In the second Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share a cornercorner with one SnS6 octahedra, corners with five PbS6 octahedra, and edges with twelve PbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Pb–S bond distances ranging from 2.98–3.04 Å. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with six PbS6 octahedra, edges with four equivalent SnS6 octahedra, and edges with eight PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Pb–S bond distances ranging from 2.98–3.03 Å. Sn2+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with four equivalent SnS6 octahedra, edges with four equivalent SnS6 octahedra, and edges with eight PbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.97 Å) and four longer (2.98 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two Pb2+ and four equivalent Sn2+ atoms to form a mixture of edge and corner-sharing SSn4Pb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to six Pb2+ atoms to form SPb6 octahedra that share corners with six SSn4Pb2 octahedra and edges with twelve SPb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to five Pb2+ and one Sn2+ atom to form SSnPb5 octahedra that share corners with six SPb6 octahedra and edges with twelve SSn4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnPbS2 by Materials Project

PbSnS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pb2+ is bonded to six equivalent S2- atoms to form PbS6 octahedra that share corners with six equivalent SnS6 octahedra, edges with six equivalent PbS6 octahedra, and edges with six equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Pb–S bond lengths are 3.00 Å. Sn2+ is bonded to six equivalent S2- atoms to form SnS6 octahedra that share corners with six equivalent PbS6 octahedra, edges with six equivalent PbS6 octahedra, and edges with six equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sn–S bond lengths are 2.93 Å. S2- is bonded to three equivalent Pb2+ and three equivalent Sn2+ atoms to form a mixture of edge and corner-sharing SSn3Pb3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗