Materials Data on Cd3(BO3)2 by Materials Project

Abstract

Cd3(BO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four equivalent CdO6 octahedra, corners with two equivalent CdO5 trigonal bipyramids, and edges with three CdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Cd–O bond distances ranging from 2.30–2.41 Å. In the second Cd2+ site, Cd2+ is bonded to five O2- atoms to form distorted CdO5 trigonal bipyramids that share corners with five CdO6 octahedra and edges with two equivalent CdO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 66–76°. There are a spread of Cd–O bond distances ranging from 2.25–2.33 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with four equivalent CdO6 octahedra, corners with three equivalent CdO5 trigonal bipyramids, and edges with two CdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Cd–O bond distances ranging from 2.20–2.46 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 is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. 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 1.37–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one B3+ atom. In the second O2- site, O2- is bonded to three Cd2+ and one B3+ atom to form distorted edge-sharing OCd3B tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one B3+ atom.