Materials Data on Ce2Te7Br2O17 by Materials Project
Ce2Te7O17Br2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ce4+ is bonded to eight O2- atoms to form distorted edge-sharing CeO8 hexagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.16–2.59 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Br1- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.30 Å. There are one shorter (3.37 Å) and one longer (3.52 Å) Te–Br bond lengths. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.91 Å) and two longer (2.13 Å) Te–O bond lengths. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Br1- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.26 Å. There are one shorter (3.41 Å) and one longer (3.47 Å) Te–Br bond lengths. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.88–2.45 Å. The Te–Br bond length is 3.42 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Ce4+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ce4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to one Ce4+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and two Te4+ atoms. Br1- is bonded in a 5-coordinate geometry to five Te4+ atoms.