Materials Data on ZnCdB2O5 by Materials Project

Abstract

CdZnB2O5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.63 Å. Zn2+ is bonded to four O2- atoms to form distorted corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.08 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Cd2+, two equivalent Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cd2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cd2+ and one B3+ atom.