Materials Data on Gd2Fe17C by Materials Project

Abstract

Gd2Fe17C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Gd–Fe bond distances ranging from 2.98–3.29 Å. The Gd–C bond length is 2.48 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Gd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.69 Å. In the second Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.52 Å. The Fe–C bond length is 1.87 Å. In the third Fe site, Fe is bonded to three equivalent Gd and nine Fe atoms to form FeGd3Fe9 cuboctahedra that share corners with twelve FeGd3Fe9 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, edges with six FeGd3Fe9 cuboctahedra, faces with seven FeGd3Fe9 cuboctahedra, and a faceface with one CGd2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–70°. There are a spread of Fe–Fe bond distances ranging from 2.41–2.61 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. There are two shorter (2.39 Å) and two longer (2.40 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.86 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd and ten Fe atoms. There are one shorter (2.38 Å) and two longer (2.40 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form FeGd2Fe10 cuboctahedra that share corners with eight FeGd3Fe9 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, edges with four equivalent FeGd3Fe9 cuboctahedra, and faces with eight FeGd3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 46°. In the seventh Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form distorted FeGd2Fe10 cuboctahedra that share corners with twelve FeGd3Fe9 cuboctahedra, edges with four equivalent FeGd3Fe9 cuboctahedra, faces with eight FeGd3Fe9 cuboctahedra, and faces with two equivalent CGd2Fe4 octahedra. C is bonded to two equivalent Gd and four Fe atoms to form CGd2Fe4 octahedra that share corners with ten FeGd2Fe10 cuboctahedra and faces with eight FeGd2Fe10 cuboctahedra.