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DOE OSTI2020

Materials Data on InSn2Br5 by Materials Project

InSn2Br5 crystallizes in the tetragonal I4/mcm space group. The structure is two-dimensional and consists of four indium molecules and two Sn2Br5 sheets oriented in the (0, 0, 1) direction. In each Sn2Br5 sheet, Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are two shorter (2.80 Å) and two longer (3.11 Å) Sn–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a square co-planar geometry to four equivalent Sn2+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSnBr3 by Materials Project

InSnBr3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. In1+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.12–3.18 Å. Sn2+ is bonded to six Br1- atoms to form corner-sharing SnBr6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Sn–Br bond distances ranging from 2.81–3.21 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a T-shaped geometry to one In1+ and two equivalent Sn2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one In1+ and two equivalent Sn2+ atoms. In the third Br1- site, Br1- is bonded in a distorted T-shaped geometry to one In1+ and two equivalent Sn2+ atoms.

36 MATERIALS SCIENCE↗