Materials Data on Mn3Fe3Ge2 by Materials Project

Abstract

Mn3Fe3Ge2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four Mn, four Fe, and four Ge atoms to form distorted MnMn4Fe4Ge4 cuboctahedra that share corners with four equivalent GeMn6Fe6 cuboctahedra, corners with fourteen MnMn4Fe4Ge4 cuboctahedra, edges with four MnMn4Fe4Ge4 cuboctahedra, edges with six GeMn6Fe6 cuboctahedra, edges with eight FeMn4Fe4Ge4 cuboctahedra, faces with four GeMn6Fe6 cuboctahedra, faces with six MnMn4Fe4Ge4 cuboctahedra, and faces with ten FeMn4Fe4Ge4 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.69 Å) Mn–Mn bond lengths. All Mn–Fe bond lengths are 2.52 Å. All Mn–Ge bond lengths are 2.59 Å. In the second Mn site, Mn is bonded to four equivalent Mn, four Fe, and four Ge atoms to form distorted MnMn4Fe4Ge4 cuboctahedra that share corners with four equivalent GeMn6Fe6 cuboctahedra, corners with fourteen MnMn4Fe4Ge4 cuboctahedra, edges with four equivalent MnMn4Fe4Ge4 cuboctahedra, edges with six GeMn6Fe6 cuboctahedra, edges with eight FeMn4Fe4Ge4 cuboctahedra, faces with four GeMn6Fe6 cuboctahedra, faces with six MnMn4Fe4Ge4 cuboctahedra, and faces with ten FeMn4Fe4Ge4 cuboctahedra. All Mn–Fe bond lengths are 2.52 Å. All Mn–Ge bond lengths are 2.59 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four Mn, four Fe, and four Ge atoms to form distorted FeMn4Fe4Ge4 cuboctahedra that share corners with four equivalent GeMn6Fe6 cuboctahedra, corners with fourteen FeMn4Fe4Ge4 cuboctahedra, edges with four FeMn4Fe4Ge4 cuboctahedra, edges with six GeMn6Fe6 cuboctahedra, edges with eight MnMn4Fe4Ge4 cuboctahedra, faces with four GeMn6Fe6 cuboctahedra, faces with six FeMn4Fe4Ge4 cuboctahedra, and faces with ten MnMn4Fe4Ge4 cuboctahedra. Both Fe–Mn bond lengths are 2.52 Å. There are two shorter (2.49 Å) and two longer (2.69 Å) Fe–Fe bond lengths. All Fe–Ge bond lengths are 2.59 Å. In the second Fe site, Fe is bonded to four Mn, four Fe, and four Ge atoms to form distorted FeMn4Fe4Ge4 cuboctahedra that share corners with four equivalent GeMn6Fe6 cuboctahedra, corners with fourteen FeMn4Fe4Ge4 cuboctahedra, edges with four FeMn4Fe4Ge4 cuboctahedra, edges with six GeMn6Fe6 cuboctahedra, edges with eight MnMn4Fe4Ge4 cuboctahedra, faces with four GeMn6Fe6 cuboctahedra, faces with six FeMn4Fe4Ge4 cuboctahedra, and faces with ten MnMn4Fe4Ge4 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.69 Å) Fe–Fe bond lengths. All Fe–Ge bond lengths are 2.59 Å. In the third Fe site, Fe is bonded to four equivalent Mn, four Fe, and four Ge atoms to form distorted FeMn4Fe4Ge4 cuboctahedra that share corners with four equivalent GeMn6Fe6 cuboctahedra, corners with fourteen FeMn4Fe4Ge4 cuboctahedra, edges with four FeMn4Fe4Ge4 cuboctahedra, edges with six GeMn6Fe6 cuboctahedra, edges with eight equivalent MnMn4Fe4Ge4 cuboctahedra, faces with four GeMn6Fe6 cuboctahedra, faces with six FeMn4Fe4Ge4 cuboctahedra, and faces with ten MnMn4Fe4Ge4 cuboctahedra. All Fe–Ge bond lengths are 2.59 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to six Mn and six Fe atoms to form GeMn6Fe6 cuboctahedra that share corners with six equivalent GeMn6Fe6 cuboctahedra, corners with twelve FeMn4Fe4Ge4 cuboctahedra, edges with six FeMn4Fe4Ge4 cuboctahedra, edges with twelve MnMn4Fe4Ge4 cuboctahedra, faces with six MnMn4Fe4Ge4 cuboctahedra, faces with six FeMn4Fe4Ge4 cuboctahedra, and faces with eight GeMn6Fe6 cuboctahedra. In the second Ge site, Ge is bonded to six Mn and six Fe atoms to form GeMn6Fe6 cuboctahedra that share corners with six equivalent GeMn6Fe6 cuboctahedra, corners with twelve MnMn4Fe4Ge4 cuboctahedra, edges with six MnMn4Fe4Ge4 cuboctahedra, edges with twelve FeMn4Fe4Ge4 cuboctahedra, faces with six MnMn4Fe4Ge4 cuboctahedra, faces with six FeMn4Fe4Ge4 cuboctahedra, and faces with eight GeMn6Fe6 cuboctahedra.