Materials Data on K2HfO6 by Materials Project

Abstract

K2HfO6 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.79–3.21 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.25 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded in an octahedral geometry to six O atoms. There are a spread of Hf–O bond distances ranging from 2.01–2.09 Å. In the second Hf site, Hf is bonded in an octahedral geometry to six O atoms. All Hf–O bond lengths are 2.05 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two equivalent K and one Hf atom. In the second O site, O is bonded in a 1-coordinate geometry to three K and one Hf atom. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent K and one Hf atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent K and one Hf atom. In the fifth O site, O is bonded in a 1-coordinate geometry to four K and one Hf atom.