Materials Data on Co2Si3 by Materials Project

Abstract

Co2Si3 is Magnesium tetraboride-like structured and crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 6-coordinate geometry to eight Si+1.33- atoms. There are a spread of Co–Si bond distances ranging from 2.24–2.72 Å. In the second Co2+ site, Co2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are four shorter (2.24 Å) and two longer (2.50 Å) Co–Si bond lengths. In the third Co2+ site, Co2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are four shorter (2.30 Å) and four longer (2.48 Å) Co–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 4-coordinate geometry to five Co2+ and one Si+1.33- atom. The Si–Si bond length is 2.61 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 2-coordinate geometry to five Co2+ and three Si+1.33- atoms. The Si–Si bond length is 2.63 Å.