Materials Data on Na4Ni(PO4)6 by Materials Project

Abstract

Na4Ni(PO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and edges with three NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.76 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with five PO4 tetrahedra, and edges with three NaO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Na–O bond distances ranging from 2.34–2.71 Å. Ni is bonded to six O atoms to form NiO6 octahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ni–O bond distances ranging from 1.78–2.09 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Na and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one P atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Na and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Na and one Ni atom. In the twelfth O site, O is bonded in a single-bond geometry to one Ni atom.