Materials Data on Hf3ZnN by Materials Project

Abstract

Hf3ZnN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted L-shaped geometry to three equivalent Zn and two equivalent N atoms. There are two shorter (2.83 Å) and one longer (2.93 Å) Hf–Zn bond lengths. Both Hf–N bond lengths are 2.24 Å. In the second Hf site, Hf is bonded in a distorted bent 150 degrees geometry to two equivalent Zn and two equivalent N atoms. Both Hf–Zn bond lengths are 2.81 Å. Both Hf–N bond lengths are 2.27 Å. Zn is bonded in a 9-coordinate geometry to eight Hf atoms. N is bonded to six Hf atoms to form a mixture of corner and edge-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 26°.