DOI: 10.17188/1677346
title: Materials Data on Nd4Fe29Si5 by Materials Project

description: Nd4Fe29Si5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to eighteen Fe and one Si atom. There are a spread of Nd–Fe bond distances ranging from 3.01–3.33 Å. The Nd–Si bond length is 3.08 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to seventeen Fe and two Si atoms. There are a spread of Nd–Fe bond distances ranging from 3.00–3.31 Å. There are one shorter (3.10 Å) and one longer (3.34 Å) Nd–Si bond lengths. There are sixteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.70 Å. There are a spread of Fe–Si bond distances ranging from 2.42–2.85 Å. In the second Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.70 Å. Both Fe–Si bond lengths are 2.74 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Nd, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.69 Å. There are a spread of Fe–Si bond distances ranging from 2.42–2.85 Å. In the fourth Fe site, Fe is bonded to two Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.70 Å. There are one shorter (2.74 Å) and one longer (2.75 Å) Fe–Si bond lengths. In the fifth Fe site, Fe is bonded to two Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.69 Å. Both Fe–Si bond lengths are 2.72 Å. In the sixth Fe site, Fe is bonded to two Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.71 Å. There are one shorter (2.68 Å) and one longer (2.69 Å) Fe–Si bond lengths. In the seventh Fe site, Fe is bonded to three Nd, eight Fe, and one Si atom to form a mixture of edge, corner, and face-sharing FeNd3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.50 Å. The Fe–Si bond length is 2.57 Å. In the eighth Fe site, Fe is bonded to three Nd, seven Fe, and two Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.54 Å. There are one shorter (2.41 Å) and one longer (2.60 Å) Fe–Si bond lengths. In the ninth Fe site, Fe is bonded to three Nd, seven Fe, and two Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd3Fe7Si2 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.48 Å) Fe–Fe bond lengths. There are one shorter (2.40 Å) and one longer (2.61 Å) Fe–Si bond lengths. In the tenth Fe site, Fe is bonded to three Nd, eight Fe, and one Si atom to form a mixture of edge, corner, and face-sharing FeNd3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.45 Å. The Fe–Si bond length is 2.56 Å. In the eleventh Fe site, Fe is bonded to three Nd, eight Fe, and one Si atom to form a mixture of distorted edge, corner, and face-sharing FeNd3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.43 Å. The Fe–Si bond length is 2.50 Å. In the twelfth Fe site, Fe is bonded to three Nd, eight Fe, and one Si atom to form a mixture of edge, corner, and face-sharing FeNd3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.42 Å. The Fe–Si bond length is 2.59 Å. In the thirteenth Fe site, Fe is bonded to two Nd, eight Fe, and two Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.57 Å) Fe–Si bond lengths. In the fourteenth Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.51 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.57 Å. In the sixteenth Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.59 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to two equivalent Nd, eight Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.73 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to one Nd, twelve Fe, and one Si atom. The Si–Si bond length is 2.54 Å. In the third Si site, Si is bonded in a 11-coordinate geometry to one Nd, eleven Fe, and two Si atoms. The Si–Si bond length is 2.51 Å.