Materials Data on Cu2Te2Br2O5 by Materials Project
Cu2Te2O5Br2 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Cu2+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Cu–O bond distances ranging from 1.95–2.58 Å. The Cu–Br bond length is 2.40 Å. Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Cu2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Te4+ atoms. Br1- is bonded in a distorted single-bond geometry to one Cu2+ atom.