Materials Data on Mn4CoNi3Ge4 by Materials Project

Abstract

Mn4CoNi3Ge4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to one Co, five Ni, and five Ge atoms. The Mn–Co bond length is 2.77 Å. There are a spread of Mn–Ni bond distances ranging from 2.79–2.87 Å. There are three shorter (2.55 Å) and two longer (2.64 Å) Mn–Ge bond lengths. In the second Mn site, Mn is bonded in a 5-coordinate geometry to one Co, five Ni, and five Ge atoms. The Mn–Co bond length is 2.83 Å. There are three shorter (2.78 Å) and two longer (2.84 Å) Mn–Ni bond lengths. There are three shorter (2.55 Å) and two longer (2.63 Å) Mn–Ge bond lengths. In the third Mn site, Mn is bonded in a 5-coordinate geometry to two equivalent Co, four Ni, and five Ge atoms. Both Mn–Co bond lengths are 2.83 Å. There are a spread of Mn–Ni bond distances ranging from 2.78–2.86 Å. There are a spread of Mn–Ge bond distances ranging from 2.53–2.62 Å. In the fourth Mn site, Mn is bonded in a 5-coordinate geometry to two equivalent Co, four Ni, and five Ge atoms. Both Mn–Co bond lengths are 2.79 Å. There are one shorter (2.78 Å) and three longer (2.84 Å) Mn–Ni bond lengths. There are a spread of Mn–Ge bond distances ranging from 2.52–2.62 Å. Co is bonded to six Mn, two equivalent Ni, and four Ge atoms to form distorted CoMn6Ni2Ge4 cuboctahedra that share edges with two equivalent NiMn6Co2Ge4 cuboctahedra, faces with two equivalent CoMn6Ni2Ge4 cuboctahedra, and faces with two equivalent NiMn6Co2Ge4 cuboctahedra. Both Co–Ni bond lengths are 2.68 Å. There are three shorter (2.32 Å) and one longer (2.37 Å) Co–Ge bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to six Mn, two equivalent Ni, and four Ge atoms. Both Ni–Ni bond lengths are 2.66 Å. There are a spread of Ni–Ge bond distances ranging from 2.33–2.38 Å. In the second Ni site, Ni is bonded to six Mn, two equivalent Co, and four Ge atoms to form distorted NiMn6Co2Ge4 cuboctahedra that share edges with two equivalent CoMn6Ni2Ge4 cuboctahedra, faces with two equivalent CoMn6Ni2Ge4 cuboctahedra, and faces with two equivalent NiMn6Co2Ge4 cuboctahedra. There are three shorter (2.33 Å) and one longer (2.38 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to six Mn, two equivalent Ni, and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.34–2.39 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Mn, one Co, and three Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Mn, one Co, and three Ni atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Mn, two equivalent Co, and two Ni atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Mn and four Ni atoms.