Materials Data on KNiPO10 by Materials Project

Abstract

KNiPO10 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one KNiPO10 sheet oriented in the (1, 0, 0) direction. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.69–3.03 Å. Ni is bonded to five O atoms to form distorted NiO5 square pyramids that share corners with two equivalent PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.77–2.15 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NiO5 square pyramids. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one K, one Ni, and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Ni, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the fifth O site, O is bonded in a water-like geometry to two O atoms. There is one shorter (1.33 Å) and one longer (1.34 Å) O–O bond length. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Ni atom. In the seventh O site, O is bonded in an L-shaped geometry to one Ni and one O atom. In the eighth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the ninth O site, O is bonded in a distorted L-shaped geometry to one Ni and one O atom. In the tenth O site, O is bonded in a water-like geometry to one K and one O atom.