Materials Data on GdFe10Mo2N by Materials Project
GdMo2Fe10N crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Gd is bonded in a linear geometry to two equivalent Mo, ten Fe, and two equivalent N atoms. Both Gd–Mo bond lengths are 3.07 Å. There are two shorter (3.13 Å) and eight longer (3.28 Å) Gd–Fe bond lengths. Both Gd–N bond lengths are 2.40 Å. Mo is bonded in a 10-coordinate geometry to one Gd, one Mo, and twelve Fe atoms. The Mo–Mo bond length is 2.45 Å. There are a spread of Mo–Fe bond distances ranging from 2.65–2.95 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two equivalent Mo, six Fe, and one N atom. There are four shorter (2.47 Å) and two longer (2.69 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.91 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Mo, six Fe, and one N atom. There are four shorter (2.49 Å) and two longer (2.68 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.91 Å. In the third Fe site, Fe is bonded to two equivalent Gd, two equivalent Mo, and eight Fe atoms to form distorted FeGd2Fe8Mo2 cuboctahedra that share corners with ten equivalent FeGd2Fe8Mo2 cuboctahedra, corners with two equivalent NGd2Fe4 octahedra, edges with four equivalent FeGd2Fe8Mo2 cuboctahedra, faces with six equivalent FeGd2Fe8Mo2 cuboctahedra, and faces with two equivalent NGd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.40 Å) and two longer (2.64 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Gd, four equivalent Mo, and nine Fe atoms. The Fe–Fe bond length is 2.43 Å. N is bonded to two equivalent Gd and four Fe atoms to form NGd2Fe4 octahedra that share corners with eight equivalent FeGd2Fe8Mo2 cuboctahedra, corners with two equivalent NGd2Fe4 octahedra, and faces with eight equivalent FeGd2Fe8Mo2 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.