Materials Data on Mn6Zn2CN by Materials Project

Abstract

Mn6Zn2CN is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three 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 2.74 Å. The Mn–C bond length is 1.91 Å. The Mn–N bond length is 1.89 Å. In the second Mn site, Mn is bonded in a linear geometry to four equivalent Zn and two equivalent N atoms. All Mn–Zn bond lengths are 2.72 Å. Both Mn–N bond lengths are 1.94 Å. 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 2.71 Å. Both Mn–C bond lengths are 1.94 Å. Zn is bonded to twelve Mn atoms to form ZnMn12 cuboctahedra that share corners with twelve equivalent ZnMn12 cuboctahedra, faces with six equivalent ZnMn12 cuboctahedra, faces with four equivalent CMn6 octahedra, and faces with four equivalent 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°. N is bonded to six Mn atoms to form NMn6 octahedra that share corners with two equivalent CMn6 octahedra, corners with four equivalent NMn6 octahedra, and faces with eight equivalent ZnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.