Materials Data on Mn12Ge4N3 by Materials Project

Abstract

Mn12Ge4N3 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted bent 150 degrees geometry to two equivalent Ge and two N atoms. Both Mn–Ge bond lengths are 2.47 Å. Both Mn–N bond lengths are 1.90 Å. In the second Mn site, Mn is bonded in a single-bond geometry to four equivalent Ge and one N atom. There are two shorter (2.55 Å) and two longer (2.61 Å) Mn–Ge bond lengths. The Mn–N bond length is 1.91 Å. In the third Mn site, Mn is bonded in a single-bond geometry to four equivalent Ge and one N atom. All Mn–Ge bond lengths are 2.62 Å. The Mn–N bond length is 1.93 Å. In the fourth Mn site, Mn is bonded in a linear geometry to four equivalent Ge and two N atoms. All Mn–Ge bond lengths are 2.62 Å. There is one shorter (1.90 Å) and one longer (1.93 Å) Mn–N bond length. Ge is bonded in a 12-coordinate geometry to ten Mn atoms. There are three inequivalent N sites. In the first N site, N is bonded to six Mn atoms to form corner-sharing NMn6 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. In the second N site, N is bonded to six Mn atoms to form corner-sharing NMn6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded to six Mn atoms to form corner-sharing NMn6 octahedra. The corner-sharing octahedral tilt angles are 27°.