Materials Data on NaNiBP2O11 by Materials Project

Abstract

NaNiBP2O11 crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.46 Å. Ni is bonded to six O atoms to form NiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.09 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.48 Å) B–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 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 water-like geometry to one Na and one Ni atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ni and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Ni, and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two equivalent Na atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one B and one P atom.