Materials Data on Ce2Te4Cl2O11 by Materials Project

Abstract

Ce2Te4O11Cl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ce2Te4O11Cl2 sheet oriented in the (0, -1, 1) direction. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CeO7 pentagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.18–2.48 Å. In the second Ce4+ site, Ce4+ is bonded to seven O2- atoms to form a mixture of edge and corner-sharing CeO7 pentagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.20–2.48 Å. There are four inequivalent Te4+ sites. In the first 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 1.87–2.13 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.86 Å) and two longer (1.95 Å) Te–O bond length. The Te–Cl bond length is 2.82 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.86–1.96 Å. The Te–Cl bond length is 2.78 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.90 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ce4+ and one Te4+ atom. 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 linear geometry to one Ce4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ce4+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ce4+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ce4+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Ce4+ and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Te4+ atom.