Materials Data on Nd6Ga3Fe11 by Materials Project

Abstract

Nd6Ga3Fe11 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Ga atoms. There are a spread of Nd–Fe bond distances ranging from 2.98–3.31 Å. Both Nd–Ga bond lengths are 3.38 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to one Fe and five Ga atoms. The Nd–Fe bond length is 3.12 Å. There are a spread of Nd–Ga bond distances ranging from 3.25–3.34 Å. In the third Nd site, Nd is bonded in a 1-coordinate geometry to eight Fe and five Ga atoms. There are four shorter (3.07 Å) and four longer (3.21 Å) Nd–Fe bond lengths. There are four shorter (3.24 Å) and one longer (3.39 Å) Nd–Ga bond lengths. In the fourth Nd site, Nd is bonded in a 5-coordinate geometry to twelve Fe and one Ga atom. There are a spread of Nd–Fe bond distances ranging from 3.04–3.28 Å. The Nd–Ga bond length is 3.40 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.70 Å. In the second Fe site, Fe is bonded to three Nd, six Fe, and three equivalent Ga atoms to form distorted FeNd3Ga3Fe6 cuboctahedra that share corners with two equivalent FeNd3Ga3Fe6 cuboctahedra, edges with four equivalent FeNd2GaFe9 cuboctahedra, and faces with sixteen FeNd3Ga3Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.56 Å. There are one shorter (2.52 Å) and two longer (2.61 Å) Fe–Ga bond lengths. In the third Fe site, Fe is bonded to two Nd, nine Fe, and one Ga atom to form FeNd2GaFe9 cuboctahedra that share corners with six FeNd2GaFe9 cuboctahedra, edges with two equivalent FeNd3Ga3Fe6 cuboctahedra, and faces with sixteen FeNd3Ga3Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.64 Å. The Fe–Ga bond length is 2.67 Å. In the fourth Fe site, Fe is bonded to ten Fe and two equivalent Ga atoms to form FeGa2Fe10 cuboctahedra that share corners with six FeNd2GaFe9 cuboctahedra and faces with fourteen FeNd3Ga3Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.55 Å. Both Fe–Ga bond lengths are 2.64 Å. In the fifth Fe site, Fe is bonded to five Nd and seven Fe atoms to form distorted FeNd5Fe7 cuboctahedra that share corners with seven FeNd2GaFe9 cuboctahedra and faces with seventeen FeNd3Ga3Fe6 cuboctahedra. The Fe–Fe bond length is 2.62 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to ten Nd atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to five Nd, six Fe, and one Ga atom. The Ga–Ga bond length is 2.78 Å.