Mn12Ge4N3 crystallizes in the tetragonal P4/m space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ge(1), one N(1), and one N(3) atom. In the second Mn site, Mn(2) is bonded in a distorted single-bond geometry to four equivalent Ge(1) and one N(2) atom. In the third Mn site, Mn(3) is bonded in a single-bond geometry to four equivalent Ge(1) and one N(3) atom. In the fourth Mn site, Mn(4) is bonded in a linear geometry to four equivalent Ge(1), one N(1), and one N(2) atom. Ge(1) is bonded in a 10-coordinate geometry to two equivalent Mn(1), two equivalent Mn(3), two equivalent Mn(4), and four equivalent Mn(2) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Mn(4) and four equivalent Mn(1) atoms to form corner-sharing NMn6 octahedra. The corner-sharing octahedral tilt angles range from 0-26°. In the second N site, N(2) is bonded to two equivalent Mn(4) and four equivalent Mn(2) atoms to form corner-sharing NMn6 octahedra. The corner-sharing octahedra are not tilted. In the third N site, N(3) is bonded to two equivalent Mn(3) and four equivalent Mn(1) atoms to form corner-sharing NMn6 octahedra. The corner-sharing octahedral tilt angles are 26°.
Mn12Ge4N3 crystallizes in the tetragonal P4/m space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ge(1), one N(1), and one N(3) atom. Both Mn(1)-Ge(1) bond lengths are 2.63 Å. The Mn(1)-N(1) bond length is 2.01 Å. The Mn(1)-N(3) bond length is 1.99 Å. In the second Mn site, Mn(2) is bonded in a distorted single-bond geometry to four equivalent Ge(1) and one N(2) atom. There are two shorter (2.63 Å) and two longer (2.79 Å) Mn(2)-Ge(1) bond lengths. The Mn(2)-N(2) bond length is 2.01 Å. In the third Mn site, Mn(3) is bonded in a single-bond geometry to four equivalent Ge(1) and one N(3) atom. All Mn(3)-Ge(1) bond lengths are 2.76 Å. The Mn(3)-N(3) bond length is 2.08 Å. In the fourth Mn site, Mn(4) is bonded in a linear geometry to four equivalent Ge(1), one N(1), and one N(2) atom. All Mn(4)-Ge(1) bond lengths are 2.76 Å. The Mn(4)-N(1) bond length is 2.04 Å. The Mn(4)-N(2) bond length is 2.01 Å. Ge(1) is bonded in a 10-coordinate geometry to two equivalent Mn(1), two equivalent Mn(3), two equivalent Mn(4), and four equivalent Mn(2) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Mn(4) and four equivalent Mn(1) atoms to form corner-sharing NMn6 octahedra. The corner-sharing octahedral tilt angles range from 0-26°. In the second N site, N(2) is bonded to two equivalent Mn(4) and four equivalent Mn(2) atoms to form corner-sharing NMn6 octahedra. The corner-sharing octahedra are not tilted. In the third N site, N(3) is bonded to two equivalent Mn(3) and four equivalent Mn(1) atoms to form corner-sharing NMn6 octahedra. The corner-sharing octahedral tilt angles are 26°.