Materials Data on Hf8Ni4N by Materials Project

Abstract

Hf8Ni4N crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted bent 150 degrees geometry to four Ni and two equivalent N atoms. There are two shorter (2.73 Å) and two longer (3.14 Å) Hf–Ni bond lengths. Both Hf–N bond lengths are 2.25 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to four Ni atoms. There are two shorter (2.64 Å) and two longer (3.06 Å) Hf–Ni bond lengths. In the third Hf site, Hf is bonded in a distorted single-bond geometry to four Ni and one N atom. There are a spread of Hf–Ni bond distances ranging from 2.67–3.10 Å. The Hf–N bond length is 2.23 Å. In the fourth Hf site, Hf is bonded in a 6-coordinate geometry to six Ni atoms. There are four shorter (2.68 Å) and two longer (2.69 Å) Hf–Ni bond lengths. In the fifth Hf site, Hf is bonded in a 6-coordinate geometry to six Ni atoms. There are two shorter (2.72 Å) and four longer (2.73 Å) Hf–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to nine Hf atoms. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Hf atoms. N is bonded to six Hf atoms to form corner-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 37°.