Materials Data on InSeClO3 by Materials Project

Abstract

InSeO3Cl crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two InSeO3Cl sheets oriented in the (0, 0, 1) direction. In3+ is bonded to four O2- and two equivalent Cl1- atoms to form edge-sharing InCl2O4 octahedra. There are two shorter (2.17 Å) and two longer (2.22 Å) In–O bond lengths. There are one shorter (2.56 Å) and one longer (2.57 Å) In–Cl bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.82 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. Cl1- is bonded in an L-shaped geometry to two equivalent In3+ atoms.