Materials Data on Zr2Te4Br2O11 by Materials Project

Abstract

Zr2Te4O11Br2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of corner and edge-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.04–2.35 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of corner and edge-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.05–2.35 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Br1- atoms. There are a spread of Te–O bond distances ranging from 1.85–1.97 Å. There are one shorter (3.01 Å) and one longer (3.47 Å) Te–Br bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There is one shorter (1.88 Å) and two longer (1.89 Å) Te–O bond length. The Te–Br bond length is 3.46 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.85–1.97 Å. The Te–Br bond length is 2.98 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.11 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Te4+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zr4+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zr4+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Te4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Te4+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three Te4+ atoms.