DOE OSTI2020
Mn12Pt4N crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted single-bond geometry to two equivalent Mn, four Pt, and one N atom. Both Mn–Mn bond lengths are 2.79 Å. There are a spread of Mn–Pt bond distances ranging from 2.60–2.67 Å. The Mn–N bond length is 1.94 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to eight Mn and four Pt atoms. There are a spread of Mn–Mn bond distances ranging from 2.35–2.81 Å. There are a spread of Mn–Pt bond distances ranging from 2.63–2.68 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to eight Mn and four Pt atoms. There are a spread of Mn–Mn bond distances ranging from 2.39–2.87 Å. There are a spread of Mn–Pt bond distances ranging from 2.58–2.67 Å. In the fourth Mn site, Mn is bonded in a distorted single-bond geometry to one Mn, four Pt, and one N atom. There are a spread of Mn–Pt bond distances ranging from 2.58–2.76 Å. The Mn–N bond length is 1.91 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to twelve Mn atoms to form PtMn12 cuboctahedra that share corners with six PtMn12 cuboctahedra, corners with two equivalent NMn6 octahedra, faces with eight PtMn12 cuboctahedra, and faces with two equivalent NMn6 octahedra. The corner-sharing octahedral tilt angles are 19°. In the second Pt site, Pt is bonded to twelve Mn atoms to form PtMn12 cuboctahedra that share corners with six PtMn12 cuboctahedra, a cornercorner with one NMn6 octahedra, faces with eight PtMn12 cuboctahedra, and a faceface with one NMn6 octahedra. The corner-sharing octahedral tilt angles are 17°. N is bonded to six Mn atoms to form NMn6 octahedra that share corners with six PtMn12 cuboctahedra and faces with six PtMn12 cuboctahedra.