Materials Data on InSb2Se4Br by Materials Project

Abstract

InSb2Se4Br is Stibnite-derived structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one InSb2Se4Br sheet oriented in the (0, 1, 1) direction. In3+ is bonded to four Se2- and two equivalent Br1- atoms to form InSe4Br2 octahedra that share corners with two equivalent SbSe5 square pyramids and edges with four equivalent InSe4Br2 octahedra. There are a spread of In–Se bond distances ranging from 2.70–2.78 Å. There are one shorter (2.88 Å) and one longer (2.89 Å) In–Br bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.64–3.03 Å. In the second Sb3+ site, Sb3+ is bonded to five Se2- atoms to form distorted SbSe5 square pyramids that share corners with two equivalent InSe4Br2 octahedra, corners with two equivalent SbSe5 square pyramids, and edges with five SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 71°. There are a spread of Sb–Se bond distances ranging from 2.65–3.19 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second Se2- site, Se2- is bonded to five Sb3+ atoms to form distorted edge-sharing SeSb5 square pyramids. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one In3+ and two equivalent Sb3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. Br1- is bonded in an L-shaped geometry to two equivalent In3+ atoms.