Materials Data on KAl2NiP3O14 by Materials Project

Abstract

KNiAl2P3O14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.88–3.20 Å. Ni is bonded to six O atoms to form distorted NiO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with two equivalent AlO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.90–2.14 Å. Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Al–O bond distances ranging from 1.79–1.95 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with three equivalent AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent AlO5 trigonal bipyramids and an edgeedge with one NiO6 octahedra. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ni, one Al, and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Ni, and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Al, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one Ni atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one P atom.