Materials Data on Co2TeBr2O3 by Materials Project
Co2TeO3Br2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of two Co2TeO3Br2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Co–O bond distances ranging from 2.03–2.19 Å. The Co–Br bond length is 2.62 Å. In the second Co2+ site, Co2+ is bonded in a distorted tetrahedral geometry to two O2- and two Br1- atoms. There is one shorter (1.94 Å) and one longer (1.99 Å) Co–O bond length. There are one shorter (2.41 Å) and one longer (2.44 Å) Co–Br bond lengths. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Co2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one Te4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Co2+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Co2+ atom.