Materials Data on NaZnBP2O11 by Materials Project

Abstract

NaZnBP2O11 crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are two shorter (2.22 Å) and two longer (2.38 Å) Na–O bond lengths. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There is two shorter (1.97 Å) and two longer (1.98 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 1.49 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are six 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 two equivalent O atoms. Both O–O bond lengths are 1.30 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Na, one Zn, and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom.