Materials Data on Zn3BPO7 by Materials Project

Abstract

Zn3BPO7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.12 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with two PO4 tetrahedra and corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.98–2.35 Å. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra, corners with three equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.02–2.10 Å. There are three 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 1.38 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. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO5 trigonal bipyramids. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with eight ZnO5 trigonal bipyramids. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one P5+ atom.