Materials Data on Mn3AsN by Materials Project

Abstract

Mn3AsN 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 As3- and two equivalent N3- atoms. All Mn–As bond lengths are 2.71 Å. Both Mn–N bond lengths are 1.91 Å. In the second Mn2+ site, Mn2+ is bonded in a linear geometry to four equivalent As3- and two equivalent N3- atoms. All Mn–As bond lengths are 2.70 Å. Both Mn–N bond lengths are 1.92 Å. As3- is bonded to twelve Mn2+ atoms to form AsMn12 cuboctahedra that share corners with twelve equivalent AsMn12 cuboctahedra, faces with six equivalent AsMn12 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 AsMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.