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All sourcesNASA NTRSDOE OSTI
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 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↗