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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on InSn2I5 by Materials Project

InSn2I5 crystallizes in the tetragonal I4/mcm space group. The structure is two-dimensional and consists of four indium, elemental molecules and two Sn2I5 sheets oriented in the (0, 0, 1) direction. In each Sn2I5 sheet, Sn2+ is bonded in a 4-coordinate geometry to four I1- atoms. There are two shorter (3.03 Å) and two longer (3.31 Å) Sn–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a square co-planar geometry to four equivalent Sn2+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3SnI5 by Materials Project

In3SnI5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are two shorter (3.36 Å) and two longer (3.54 Å) In–I bond lengths. In the second In1+ site, In1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of In–I bond distances ranging from 3.40–3.76 Å. In the third In1+ site, In1+ is bonded in a 6-coordinate geometry to four I1- atoms. There are two shorter (3.46 Å) and two longer (3.53 Å) In–I bond lengths. In the fourth In1+ site, In1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of In–I bond distances ranging from 3.51–3.73 Å. Sn2+ is bonded to six I1- atoms to form edge-sharing SnI6 octahedra. There are a spread of Sn–I bond distances ranging from 3.08–3.41 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four In1+ and one Sn2+ atom. In the second I1- site, I1- is bonded in a 5-coordinate geometry to five In1+ and one Sn2+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two In1+ and one Sn2+ atom. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to two In1+ and two equivalent Sn2+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to four In1+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3SnI5 by Materials Project

In3SnI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 5-coordinate geometry to six I1- atoms. There are a spread of In–I bond distances ranging from 3.47–3.76 Å. In the second In1+ site, In1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are a spread of In–I bond distances ranging from 3.36–3.56 Å. In the third In1+ site, In1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of In–I bond distances ranging from 3.48–3.71 Å. Sn2+ is bonded to six I1- atoms to form edge-sharing SnI6 octahedra. There are a spread of Sn–I bond distances ranging from 3.08–3.42 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three In1+ and two equivalent Sn2+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to five In1+ and one Sn2+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three In1+ and one Sn2+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two In1+ and one Sn2+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to three In1+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3SnI5 by Materials Project

In3SnI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of In–I bond distances ranging from 3.50–3.72 Å. In the second In1+ site, In1+ is bonded in a 7-coordinate geometry to four I1- atoms. There are a spread of In–I bond distances ranging from 3.37–3.53 Å. In the third In1+ site, In1+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of In–I bond distances ranging from 3.43–3.64 Å. Sn2+ is bonded to six I1- atoms to form edge-sharing SnI6 octahedra. There are a spread of Sn–I bond distances ranging from 3.08–3.43 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to five In1+ and one Sn2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two In1+ and one Sn2+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three In1+ and one Sn2+ atom. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to two In1+ and two equivalent Sn2+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to three In1+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗