Materials Data on Hf3Si3Ni2 by Materials Project

Abstract

Hf3Ni2Si3 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 5-coordinate geometry to four equivalent Ni and five Si atoms. All Hf–Ni bond lengths are 2.96 Å. There are a spread of Hf–Si bond distances ranging from 2.71–2.91 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to four equivalent Ni and six Si atoms. There are a spread of Hf–Ni bond distances ranging from 2.84–3.04 Å. There are a spread of Hf–Si bond distances ranging from 2.71–2.84 Å. Ni is bonded in a 10-coordinate geometry to six Hf and four Si atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.40 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Hf and two equivalent Ni atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to five Hf, three equivalent Ni, and one Si atom. The Si–Si bond length is 2.44 Å.