Ho2Fe17N3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a distorted trigonal planar geometry to two equivalent Fe(2), six equivalent Fe(4), and three equivalent N(1) atoms. In the second Ho site, Ho(2) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(4) is bonded to two equivalent Ho(1), two equivalent Fe(2), four equivalent Fe(1), and four equivalent Fe(3) atoms to form FeHo2Fe10 cuboctahedra that share corners with four equivalent Fe(4)Ho2Fe10 cuboctahedra, corners with two equivalent N(1)Ho2Fe4 octahedra, faces with six equivalent Fe(4)Ho2Fe10 cuboctahedra, and faces with four equivalent N(1)Ho2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. In the second Fe site, Fe(1) is bonded in a single-bond geometry to two equivalent Fe(2), two equivalent Fe(4), and one N(1) atom. In the third Fe site, Fe(2) is bonded in a 14-coordinate geometry to one Ho(1), one Fe(2), three equivalent Fe(3), three equivalent Fe(4), and six equivalent Fe(1) atoms. In the fourth Fe site, Fe(3) is bonded in a single-bond geometry to one Fe(2), two equivalent Fe(4), and one N(1) atom. N(1) is bonded to one Ho(1), one Ho(2), two equivalent Fe(1), and two equivalent Fe(3) atoms to form NHo2Fe4 octahedra that share corners with two equivalent Fe(4)Ho2Fe10 cuboctahedra, corners with four equivalent N(1)Ho2Fe4 octahedra, and faces with four equivalent Fe(4)Ho2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
Ho2Fe17N3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a distorted trigonal planar geometry to two equivalent Fe(2), six equivalent Fe(4), and three equivalent N(1) atoms. Both Ho(1)-Fe(2) bond lengths are 3.00 Å. All Ho(1)-Fe(4) bond lengths are 3.26 Å. All Ho(1)-N(1) bond lengths are 2.53 Å. In the second Ho site, Ho(2) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. All Ho(2)-N(1) bond lengths are 2.45 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(4) is bonded to two equivalent Ho(1), two equivalent Fe(2), four equivalent Fe(1), and four equivalent Fe(3) atoms to form FeHo2Fe10 cuboctahedra that share corners with four equivalent Fe(4)Ho2Fe10 cuboctahedra, corners with two equivalent N(1)Ho2Fe4 octahedra, faces with six equivalent Fe(4)Ho2Fe10 cuboctahedra, and faces with four equivalent N(1)Ho2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. Both Fe(4)-Fe(2) bond lengths are 2.65 Å. All Fe(4)-Fe(1) bond lengths are 2.48 Å. All Fe(4)-Fe(3) bond lengths are 2.48 Å. In the second Fe site, Fe(1) is bonded in a single-bond geometry to two equivalent Fe(2), two equivalent Fe(4), and one N(1) atom. Both Fe(1)-Fe(2) bond lengths are 2.72 Å. The Fe(1)-N(1) bond length is 1.88 Å. In the third Fe site, Fe(2) is bonded in a 14-coordinate geometry to one Ho(1), one Fe(2), three equivalent Fe(3), three equivalent Fe(4), and six equivalent Fe(1) atoms. The Fe(2)-Fe(2) bond length is 2.40 Å. All Fe(2)-Fe(3) bond lengths are 2.68 Å. In the fourth Fe site, Fe(3) is bonded in a single-bond geometry to one Fe(2), two equivalent Fe(4), and one N(1) atom. The Fe(3)-N(1) bond length is 1.92 Å. N(1) is bonded to one Ho(1), one Ho(2), two equivalent Fe(1), and two equivalent Fe(3) atoms to form NHo2Fe4 octahedra that share corners with two equivalent Fe(4)Ho2Fe10 cuboctahedra, corners with four equivalent N(1)Ho2Fe4 octahedra, and faces with four equivalent Fe(4)Ho2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.