Materials Data on HfCu(O2F3)2 by Materials Project

Abstract

HfCu(O2F3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two HfCu(O2F3)2 ribbons oriented in the (1, 0, 1) direction. Hf is bonded to six F atoms to form HfF6 octahedra that share corners with two equivalent CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Hf–F bond distances ranging from 1.98–2.03 Å. Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with two equivalent HfF6 octahedra. The corner-sharing octahedral tilt angles are 19°. All Cu–O bond lengths are 1.79 Å. Both Cu–F bond lengths are 2.35 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Hf atom. In the second F site, F is bonded in a single-bond geometry to one Hf atom. In the third F site, F is bonded in a distorted bent 150 degrees geometry to one Hf and one Cu atom.