Materials Data on Zn3Cd3(BO3)4 by Materials Project

Abstract

Cd3Zn3B4O12 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Cd2+ is bonded to four O2- atoms to form distorted CdO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are two shorter (2.20 Å) and two longer (2.28 Å) Cd–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent CdO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.03 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+, one Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one Zn2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one Zn2+, and one B3+ atom.