Materials Data on Hf2Co3Si4 by Materials Project

Abstract

Hf2Co3Si4 crystallizes in the orthorhombic Pbcn 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 2.74–3.04 Å. There are two inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded in a distorted pentagonal planar geometry to five Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.32–2.41 Å. In the second Co+2.67+ site, Co+2.67+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.29–2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 12-coordinate geometry to four equivalent Hf4+ and five Co+2.67+ atoms. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Hf4+ and three Co+2.67+ atoms.