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DOE OSTI2020

Materials Data on Sn2SI2 by Materials Project

Sn2SI2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of six Sn2SI2 ribbons oriented in the (1, 0, 0) direction. In two of the Sn2SI2 ribbons, there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to one S2- and four I1- atoms to form distorted edge-sharing SnSI4 square pyramids. The Sn–S bond length is 2.62 Å. There are two shorter (3.14 Å) and two longer (3.35 Å) Sn–I bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to three equivalent S2- and two equivalent I1- atoms. There are one shorter (2.65 Å) and two longer (2.79 Å) Sn–S bond lengths. Both Sn–I bond lengths are 3.45 Å. S2- is bonded to four Sn2+ atoms to form a mixture of distorted corner and edge-sharing SSn4 trigonal pyramids. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Sn2+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sn2+ atoms. In four of the Sn2SI2 ribbons, there are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to one S2- and four I1- atoms to form distorted edge-sharing SnSI4 square pyramids. The Sn–S bond length is 2.63 Å. There are two shorter (3.07 Å) and two longer (3.39 Å) Sn–I bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to three S2- and two equivalent I1- atoms. There are one shorter (2.67 Å) and two longer (2.78 Å) Sn–S bond lengths. Both Sn–I bond lengths are 3.44 Å. In the third Sn2+ site, Sn2+ is bonded to one S2- and four I1- atoms to form distorted edge-sharing SnSI4 square pyramids. The Sn–S bond length is 2.62 Å. There are two shorter (3.11 Å) and two longer (3.38 Å) Sn–I bond lengths. In the fourth Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to three S2- and two equivalent I1- atoms. There are one shorter (2.62 Å) and two longer (2.80 Å) Sn–S bond lengths. Both Sn–I bond lengths are 3.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Sn2+ atoms to form a mixture of distorted corner and edge-sharing SSn4 trigonal pyramids. In the second S2- site, S2- is bonded to four Sn2+ atoms to form a mixture of distorted corner and edge-sharing SSn4 tetrahedra. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Sn2+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sn2+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sn2+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to four Sn2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sn4SI6 by Materials Project

Sn4SI6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Sn4SI6 sheets oriented in the (-1, 0, 1) direction. there are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to one S2- and four I1- atoms to form distorted SnSI4 square pyramids that share corners with two equivalent SnI6 octahedra and edges with two equivalent SnSI4 square pyramids. The corner-sharing octahedral tilt angles are 63°. The Sn–S bond length is 2.66 Å. There are two shorter (3.18 Å) and two longer (3.32 Å) Sn–I bond lengths. In the second Sn2+ site, Sn2+ is bonded to five I1- atoms to form SnI5 square pyramids that share corners with two equivalent SnI6 octahedra and edges with four equivalent SnI5 square pyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Sn–I bond distances ranging from 3.07–3.25 Å. In the third Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to three equivalent S2- and two equivalent I1- atoms. There are one shorter (2.64 Å) and two longer (2.78 Å) Sn–S bond lengths. Both Sn–I bond lengths are 3.52 Å. In the fourth Sn2+ site, Sn2+ is bonded to six I1- atoms to form SnI6 octahedra that share corners with four SnSI4 square pyramids and edges with two equivalent SnI6 octahedra. There are a spread of Sn–I bond distances ranging from 3.16–3.32 Å. S2- is bonded to four Sn2+ atoms to form a mixture of distorted edge and corner-sharing SSn4 tetrahedra. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Sn2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Sn2+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sn2+ atoms. In the fourth I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Sn2+ atoms. In the fifth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sn2+ atoms. In the sixth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Sn2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sn(S4I)4 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sn(S4I)4 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sn7(SI3)2 by Materials Project

Sn7(SI3)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Sn7(SI3)2 sheet oriented in the (2, 0, -1) direction. there are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Sn and two I atoms. Both Sn–Sn bond lengths are 3.01 Å. There are one shorter (3.07 Å) and one longer (3.31 Å) Sn–I bond lengths. In the second Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent S atoms. There are one shorter (2.64 Å) and two longer (2.77 Å) Sn–S bond lengths. In the third Sn site, Sn is bonded in a square co-planar geometry to four equivalent Sn atoms. In the fourth Sn site, Sn is bonded to one S and four I atoms to form distorted edge-sharing SnSI4 square pyramids. The Sn–S bond length is 2.68 Å. There are two shorter (3.19 Å) and two longer (3.30 Å) Sn–I bond lengths. S is bonded to four Sn atoms to form a mixture of corner and edge-sharing SSn4 trigonal pyramids. There are three inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Sn atom. In the second I site, I is bonded in a trigonal non-coplanar geometry to three Sn atoms. In the third I site, I is bonded in an L-shaped geometry to two equivalent Sn atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sn(S4I)4 by Materials Project

Sn(S)16(I)4 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of eight 7440-31-5 molecules, thirty-two hydriodic acid molecules, and eight S clusters. In each S cluster, there are eight inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a distorted water-like geometry to two S+1.50- atoms. There are one shorter (2.12 Å) and one longer (2.19 Å) S–S bond lengths. In the second S+1.50- site, S+1.50- is bonded in a distorted water-like geometry to two S+1.50- atoms. There are one shorter (1.93 Å) and one longer (2.39 Å) S–S bond lengths. In the third S+1.50- site, S+1.50- is bonded in a bent 120 degrees geometry to two S+1.50- atoms. There are one shorter (1.99 Å) and one longer (2.23 Å) S–S bond lengths. In the fourth S+1.50- site, S+1.50- is bonded in a 2-coordinate geometry to two S+1.50- atoms. The S–S bond length is 1.93 Å. In the fifth S+1.50- site, S+1.50- is bonded in a distorted water-like geometry to two S+1.50- atoms. The S–S bond length is 1.94 Å. In the sixth S+1.50- site, S+1.50- is bonded in a water-like geometry to two S+1.50- atoms. In the seventh S+1.50- site, S+1.50- is bonded in a distorted bent 120 degrees geometry to two S+1.50- atoms. In the eighth S+1.50- site, S+1.50- is bonded in a single-bond geometry to one S+1.50- atom.

36 MATERIALS SCIENCE↗