Materials Data on In2BiSe4I by Materials Project

Abstract

In2BiSe4I crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two In2BiSe4I ribbons oriented in the (1, 0, 0) direction. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent BiSe5 square pyramids, edges with two equivalent InSe6 octahedra, edges with three equivalent BiSe5 square pyramids, and edges with two equivalent InSe3I tetrahedra. There are a spread of In–Se bond distances ranging from 2.68–3.11 Å. In the second In3+ site, In3+ is bonded to three Se2- and one I1- atom to form InSe3I tetrahedra that share corners with two equivalent InSe3I tetrahedra and edges with two equivalent InSe6 octahedra. There are one shorter (2.64 Å) and two longer (2.66 Å) In–Se bond lengths. The In–I bond length is 2.76 Å. Bi3+ is bonded to five Se2- atoms to form distorted BiSe5 square pyramids that share corners with two equivalent InSe6 octahedra, edges with three equivalent InSe6 octahedra, and edges with four equivalent BiSe5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–Se bond distances ranging from 2.74–3.13 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent In3+ and three equivalent Bi3+ atoms to form distorted edge-sharing SeIn2Bi3 square pyramids. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Bi3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three In3+ atoms. I1- is bonded in a single-bond geometry to one In3+ atom.