DOI: 10.17188/1709143
title: Materials Data on Zn2Cd(BO3)2 by Materials Project

description: CdZn2(BO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form distorted CdO4 trigonal pyramids that share corners with four ZnO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.18–2.28 Å. In the second Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.18–2.31 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, 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 1.99–2.09 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent CdO4 trigonal pyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.07 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent CdO4 trigonal pyramids. There are a spread of Zn–O bond distances ranging from 1.95–2.05 Å. In the fourth Zn2+ site, 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 1.95–2.02 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the third 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 1.38–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar 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 two Zn2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+, one Zn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one Zn2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one Zn2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+, one Zn2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one Zn2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+, one Zn2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom.