Materials Data on Sn2SbS2I3 by Materials Project

Abstract

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.