Materials Data on CdCu(SeO3)2 by Materials Project

Abstract

CdCu(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form distorted edge-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.40 Å. Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.85 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.76 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Cd2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cd2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Cd2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cd2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one Cd2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom.