Materials Data on Mn2Co2SiGe by Materials Project

Abstract

Mn2Co2GeSi crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to six Co, four equivalent Ge, and one Si atom. There are a spread of Mn–Co bond distances ranging from 2.70–2.85 Å. There are two shorter (2.56 Å) and two longer (2.60 Å) Mn–Ge bond lengths. The Mn–Si bond length is 2.52 Å. In the second Mn site, Mn is bonded in a 11-coordinate geometry to six Co, one Ge, and four equivalent Si atoms. There are a spread of Mn–Co bond distances ranging from 2.65–2.78 Å. The Mn–Ge bond length is 2.57 Å. There are two shorter (2.54 Å) and two longer (2.57 Å) Mn–Si bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to six Mn, two equivalent Co, two equivalent Ge, and two equivalent Si atoms. Both Co–Co bond lengths are 2.74 Å. Both Co–Ge bond lengths are 2.32 Å. There are one shorter (2.25 Å) and one longer (2.26 Å) Co–Si bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to six Mn, two equivalent Co, two equivalent Ge, and two equivalent Si atoms. There are one shorter (2.35 Å) and one longer (2.37 Å) Co–Ge bond lengths. Both Co–Si bond lengths are 2.26 Å. Ge is bonded in a 9-coordinate geometry to five Mn and four Co atoms. Si is bonded in a 9-coordinate geometry to five Mn and four Co atoms.