Materials Data on Cd3(BO3)2 by Materials Project

Abstract

Cd3(BO3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CdO6 octahedra. The corner-sharing octahedra tilt angles range from 60–73°. There are a spread of Cd–O bond distances ranging from 2.30–2.40 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are two shorter (2.32 Å) and four longer (2.36 Å) Cd–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.41 Å) B–O bond length. There are two 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 in a distorted single-bond geometry to three Cd2+ and one B3+ atom.