Materials Data on Mn2SiNi2Ge by Materials Project

Abstract

Mn2Ni2GeSi 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 Ni, four equivalent Ge, and one Si atom. There are a spread of Mn–Ni bond distances ranging from 2.73–2.88 Å. There are two shorter (2.51 Å) and two longer (2.60 Å) Mn–Ge bond lengths. The Mn–Si bond length is 2.47 Å. In the second Mn site, Mn is bonded in a 11-coordinate geometry to six Ni, one Ge, and four equivalent Si atoms. There are a spread of Mn–Ni bond distances ranging from 2.71–2.78 Å. The Mn–Ge bond length is 2.53 Å. There are two shorter (2.50 Å) and two longer (2.59 Å) Mn–Si bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to six Mn, two equivalent Ni, two equivalent Ge, and two equivalent Si atoms. Both Ni–Ni bond lengths are 2.62 Å. Both Ni–Ge bond lengths are 2.35 Å. There are one shorter (2.24 Å) and one longer (2.30 Å) Ni–Si bond lengths. In the second Ni site, Ni is bonded to six Mn, two equivalent Ni, two equivalent Ge, and two equivalent Si atoms to form a mixture of distorted corner and face-sharing NiMn6Si2Ni2Ge2 cuboctahedra. There are one shorter (2.33 Å) and one longer (2.38 Å) Ni–Ge bond lengths. Both Ni–Si bond lengths are 2.27 Å. Ge is bonded in a 9-coordinate geometry to five Mn and four Ni atoms. Si is bonded in a 9-coordinate geometry to five Mn and four Ni atoms.