DOE OSTI2020
Mn7SnN2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a linear geometry to four equivalent Sn and two equivalent N atoms. All Mn–Sn bond lengths are 2.72 Å. Both Mn–N bond lengths are 1.96 Å. In the second Mn site, Mn is bonded in a linear geometry to four equivalent Mn and two equivalent N atoms. All Mn–Mn bond lengths are 2.72 Å. Both Mn–N bond lengths are 1.90 Å. In the third Mn site, Mn is bonded in a linear geometry to two equivalent Mn, two equivalent Sn, and two equivalent N atoms. Both Mn–Mn bond lengths are 2.73 Å. Both Mn–Sn bond lengths are 2.72 Å. Both Mn–N bond lengths are 1.92 Å. In the fourth Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with four equivalent MnMn12 cuboctahedra, corners with eight equivalent SnMn12 cuboctahedra, faces with two equivalent SnMn12 cuboctahedra, faces with four equivalent MnMn12 cuboctahedra, and faces with eight equivalent NMn6 octahedra. Sn is bonded to twelve Mn atoms to form SnMn12 cuboctahedra that share corners with four equivalent SnMn12 cuboctahedra, corners with eight equivalent MnMn12 cuboctahedra, faces with two equivalent MnMn12 cuboctahedra, faces with four equivalent SnMn12 cuboctahedra, and faces with eight equivalent NMn6 octahedra. N is bonded to six Mn atoms to form NMn6 octahedra that share corners with six equivalent NMn6 octahedra, faces with four equivalent MnMn12 cuboctahedra, and faces with four equivalent SnMn12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°.