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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sn2SbS2I3 by Materials Project

Sn2SbS2I3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Sn2SbS2I3 sheets oriented in the (0, 1, 0) direction. Sn2+ is bonded in a 5-coordinate geometry to three equivalent S2- and two equivalent I1- atoms. There are one shorter (2.62 Å) and two longer (2.78 Å) Sn–S bond lengths. Both Sn–I bond lengths are 3.42 Å. Sb3+ is bonded in a 8-coordinate geometry to two equivalent S2- and six I1- atoms. Both Sb–S bond lengths are 2.81 Å. There are two shorter (3.03 Å) and four longer (3.49 Å) Sb–I bond lengths. S2- is bonded to three equivalent Sn2+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SSn3Sb tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Sn2+ and two equivalent Sb3+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2SbS2I3 by Materials Project

Sn2SbS2I3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four Sn2SbS2I3 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to three S2- and two equivalent I1- atoms to form SnS3I2 square pyramids that share corners with two equivalent SbSI4 square pyramids and edges with two equivalent SnS3I2 square pyramids. There are one shorter (2.58 Å) and two longer (2.92 Å) Sn–S bond lengths. Both Sn–I bond lengths are 3.16 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.69 Å) and two longer (2.71 Å) Sn–S bond lengths. Sb3+ is bonded to one S2- and four I1- atoms to form SbSI4 square pyramids that share corners with two equivalent SnS3I2 square pyramids and edges with two equivalent SbSI4 square pyramids. The Sb–S bond length is 2.44 Å. There are two shorter (3.05 Å) and two longer (3.14 Å) Sb–I bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Sn2+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sn2+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sb3+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sb3+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sn2+ atoms.

36 MATERIALS SCIENCE↗