Materials Data on Cd3BPO7 by Materials Project

Abstract

Cd3BPO7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.58 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Cd–O bond distances ranging from 2.29–2.74 Å. In the third Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.37 Å. 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. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate 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 P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one P5+ atom.