Materials Data on ErCuTe2ClO6 by Materials Project

Abstract

ErCuTe2O6Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.31–2.58 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.93–2.01 Å. The Cu–Cl bond length is 2.79 Å. There are two inequivalent Te4+ sites. In the first 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 1.91–1.93 Å. The Te–Cl bond length is 3.12 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.94 Å. There are one shorter (3.22 Å) and one longer (3.29 Å) Te–Cl bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+, one Cu2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+, one Cu2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+, one Cu2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+, one Cu2+, and one Te4+ atom. Cl1- is bonded in a 4-coordinate geometry to one Cu2+ and three Te4+ atoms.