Materials Data on Mn12Zn4CN3 by Materials Project

Abstract

Mn12Zn4CN3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a linear geometry to four equivalent Zn, one C, and one N atom. All Mn–Zn bond lengths are 2.73 Å. The Mn–C bond length is 1.92 Å. The Mn–N bond length is 1.90 Å. In the second Mn site, Mn is bonded in a linear geometry to four equivalent Zn and two N atoms. All Mn–Zn bond lengths are 2.73 Å. There is one shorter (1.88 Å) and one longer (1.89 Å) Mn–N bond length. In the third Mn site, Mn is bonded in a linear geometry to four equivalent Zn and two equivalent C atoms. All Mn–Zn bond lengths are 2.70 Å. Both Mn–C bond lengths are 1.93 Å. In the fourth Mn site, Mn is bonded in a linear geometry to four Zn and two equivalent N atoms. There are two shorter (2.70 Å) and two longer (2.73 Å) Mn–Zn bond lengths. Both Mn–N bond lengths are 1.93 Å. In the fifth Mn site, Mn is bonded in a linear geometry to four equivalent Zn and two equivalent N atoms. All Mn–Zn bond lengths are 2.71 Å. Both Mn–N bond lengths are 1.93 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Mn atoms to form ZnMn12 cuboctahedra that share corners with twelve ZnMn12 cuboctahedra, faces with six ZnMn12 cuboctahedra, faces with four equivalent CMn6 octahedra, and faces with four equivalent NMn6 octahedra. In the second Zn site, Zn is bonded to twelve Mn atoms to form ZnMn12 cuboctahedra that share corners with twelve ZnMn12 cuboctahedra, faces with six ZnMn12 cuboctahedra, and faces with eight NMn6 octahedra. C is bonded to six Mn atoms to form CMn6 octahedra that share corners with two equivalent NMn6 octahedra, corners with four equivalent CMn6 octahedra, and faces with eight equivalent ZnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent N sites. In the first N site, N is bonded to six Mn atoms to form NMn6 octahedra that share a cornercorner with one CMn6 octahedra, corners with five NMn6 octahedra, and faces with eight ZnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to six Mn atoms to form NMn6 octahedra that share corners with six NMn6 octahedra and faces with eight equivalent ZnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.