Materials Data on Mn3SbN by Materials Project

Abstract

Mn3SbN is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a linear geometry to four equivalent Sb3- and two equivalent N3- atoms. All Mn–Sb bond lengths are 2.77 Å. Both Mn–N bond lengths are 1.95 Å. In the second Mn2+ site, Mn2+ is bonded in a linear geometry to four equivalent Sb3- and two equivalent N3- atoms. All Mn–Sb bond lengths are 2.76 Å. Both Mn–N bond lengths are 1.96 Å. Sb3- is bonded to twelve Mn2+ atoms to form SbMn12 cuboctahedra that share corners with twelve equivalent SbMn12 cuboctahedra, faces with six equivalent SbMn12 cuboctahedra, and faces with eight equivalent NMn6 octahedra. N3- is bonded to six Mn2+ atoms to form NMn6 octahedra that share corners with six equivalent NMn6 octahedra and faces with eight equivalent SbMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.