Materials Data on Yb3Cu3Te4(ClO2)6 by Materials Project

Abstract

Cu3Yb3(TeO3)4Cl6 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of two copper chloride molecules and one Yb3Cu2Te4(O3Cl)4 sheet oriented in the (1, 0, 0) direction. In the Yb3Cu2Te4(O3Cl)4 sheet, there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.73 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.68 Å. Cu+1.67+ is bonded in a square pyramidal geometry to three O2- and two Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.45 Å. There are one shorter (2.20 Å) and one longer (2.22 Å) Cu–Cl bond lengths. There are two inequivalent Te4+ sites. In the first 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 1.87–1.98 Å. In the second 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 1.86–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Yb3+, one Cu+1.67+, and one Te4+ atom to form distorted corner-sharing OYb2CuTe tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Yb3+, one Cu+1.67+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Yb3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Yb3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+, one Cu+1.67+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu+1.67+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu+1.67+ atom.