Materials Data on InTeBrO3 by Materials Project

Abstract

InTeO3Br crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one InTeO3Br sheet oriented in the (0, 0, 1) direction. In3+ is bonded to four O2- and two equivalent Br1- atoms to form distorted edge-sharing InBr2O4 octahedra. There are two shorter (2.17 Å) and two longer (2.21 Å) In–O bond lengths. There are one shorter (2.75 Å) and one longer (2.76 Å) In–Br bond lengths. Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and two equivalent Te4+ atoms. Br1- is bonded in a distorted L-shaped geometry to two equivalent In3+ atoms.