Materials Data on NaZnBP2O9 by Materials Project

Abstract

NaZnBP2O9 crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. Na is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.35 Å) and two longer (2.39 Å) Na–O bond lengths. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.96 Å) and two longer (1.97 Å) Zn–O bond length. B is bonded to four O atoms to form BO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All B–O bond lengths are 1.48 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Na atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one B and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zn, and one P atom.