Materials Data on Hf2Si4Ni3 by Materials Project

Abstract

Hf2Ni3Si4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Hf4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Hf–Si bond distances ranging from 2.78–3.05 Å. There are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded in a distorted pentagonal planar geometry to five Si4- atoms. There are one shorter (2.29 Å) and four longer (2.37 Å) Ni–Si bond lengths. In the second Ni+2.67+ site, Ni+2.67+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (2.31 Å) and two longer (2.48 Å) Ni–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Hf4+, five Ni+2.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.81 Å. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Hf4+, three Ni+2.67+, and two equivalent Si4- atoms.