Materials Data on Hf5Si4 by Materials Project

Abstract

Hf5Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded to six Si atoms to form corner-sharing HfSi6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Hf–Si bond distances ranging from 2.71–2.84 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Hf–Si bond distances ranging from 2.73–3.09 Å. In the third Hf site, Hf is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Hf–Si bond distances ranging from 2.61–2.76 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Hf and one Si atom. The Si–Si bond length is 2.50 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Hf and one Si atom.