Ta3MnN6 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 6-coordinate geometry to one N(1), one N(2), two equivalent N(3), and two equivalent N(4) atoms. In the second Ta site, Ta(2) is bonded in a 8-coordinate geometry to one N(1), one N(2), two equivalent N(3), and four equivalent N(4) atoms. In the third Ta site, Ta(3) is bonded to two equivalent N(1), two equivalent N(3), and two equivalent N(4) atoms to form TaN6 octahedra that share corners with two equivalent Ta(3)N6 octahedra and corners with four equivalent Mn(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. Mn(1) is bonded to two equivalent N(2), two equivalent N(3), and two equivalent N(4) atoms to form MnN6 octahedra that share corners with two equivalent Mn(1)N6 octahedra and corners with four equivalent Ta(3)N6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted see-saw-like geometry to one Ta(1), one Ta(2), and two equivalent Ta(3) atoms. In the second N site, N(2) is bonded to one Ta(1), one Ta(2), and two equivalent Mn(1) atoms to form corner-sharing NTa2Mn2 trigonal pyramids. In the third N site, N(3) is bonded in a 4-coordinate geometry to one Ta(1), one Ta(2), one Ta(3), and one Mn(1) atom. In the fourth N site, N(4) is bonded in a 5-coordinate geometry to one Ta(1), one Ta(3), two equivalent Ta(2), and one Mn(1) atom.
Ta3MnN6 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 6-coordinate geometry to one N(1), one N(2), two equivalent N(3), and two equivalent N(4) atoms. The Ta(1)-N(1) bond length is 2.23 Å. The Ta(1)-N(2) bond length is 2.03 Å. Both Ta(1)-N(3) bond lengths are 2.03 Å. Both Ta(1)-N(4) bond lengths are 2.32 Å. In the second Ta site, Ta(2) is bonded in a 8-coordinate geometry to one N(1), one N(2), two equivalent N(3), and four equivalent N(4) atoms. The Ta(2)-N(1) bond length is 2.05 Å. The Ta(2)-N(2) bond length is 2.11 Å. Both Ta(2)-N(3) bond lengths are 2.30 Å. There are two shorter (2.16 Å) and two longer (2.71 Å) Ta(2)-N(4) bond lengths. In the third Ta site, Ta(3) is bonded to two equivalent N(1), two equivalent N(3), and two equivalent N(4) atoms to form TaN6 octahedra that share corners with two equivalent Ta(3)N6 octahedra and corners with four equivalent Mn(1)N6 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. Both Ta(3)-N(1) bond lengths are 2.09 Å. Both Ta(3)-N(3) bond lengths are 2.06 Å. Both Ta(3)-N(4) bond lengths are 2.05 Å. Mn(1) is bonded to two equivalent N(2), two equivalent N(3), and two equivalent N(4) atoms to form MnN6 octahedra that share corners with two equivalent Mn(1)N6 octahedra and corners with four equivalent Ta(3)N6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. Both Mn(1)-N(2) bond lengths are 2.11 Å. Both Mn(1)-N(3) bond lengths are 1.94 Å. Both Mn(1)-N(4) bond lengths are 2.01 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted see-saw-like geometry to one Ta(1), one Ta(2), and two equivalent Ta(3) atoms. In the second N site, N(2) is bonded to one Ta(1), one Ta(2), and two equivalent Mn(1) atoms to form corner-sharing NTa2Mn2 trigonal pyramids. In the third N site, N(3) is bonded in a 4-coordinate geometry to one Ta(1), one Ta(2), one Ta(3), and one Mn(1) atom. In the fourth N site, N(4) is bonded in a 5-coordinate geometry to one Ta(1), one Ta(3), two equivalent Ta(2), and one Mn(1) atom.