DOI: 10.17188/1709571
title: Materials Data on Y4Fe29Si5 by Materials Project

description: Y4Fe29Si5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to eighteen Fe and one Si atom. There are a spread of Y–Fe bond distances ranging from 2.91–3.32 Å. The Y–Si bond length is 3.06 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to seventeen Fe and two Si atoms. There are a spread of Y–Fe bond distances ranging from 2.90–3.28 Å. There are one shorter (3.08 Å) and one longer (3.34 Å) Y–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 Y, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.43–3.01 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.61 Å. There are one shorter (2.82 Å) and one longer (2.83 Å) Fe–Si bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Y, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.42–3.00 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Y, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.61 Å. There are one shorter (2.82 Å) and one longer (2.84 Å) Fe–Si bond lengths. In the fifth Fe site, Fe is bonded to two Y, eight Fe, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.61 Å. Both Fe–Si bond lengths are 2.78 Å. In the sixth Fe site, Fe is bonded to two Y, eight Fe, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.64 Å. Both Fe–Si bond lengths are 2.72 Å. In the seventh Fe site, Fe is bonded to three Y, eight Fe, and one Si atom to form a mixture of corner, edge, and face-sharing FeY3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.46 Å. The Fe–Si bond length is 2.56 Å. In the eighth Fe site, Fe is bonded to three Y, seven Fe, and two Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.51 Å. There are one shorter (2.38 Å) and one longer (2.61 Å) Fe–Si bond lengths. In the ninth Fe site, Fe is bonded to three Y, seven Fe, and two Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY3Fe7Si2 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.46 Å) Fe–Fe bond lengths. There are one shorter (2.38 Å) and one longer (2.60 Å) Fe–Si bond lengths. In the tenth Fe site, Fe is bonded to three Y, eight Fe, and one Si atom to form a mixture of corner, edge, and face-sharing FeY3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.43 Å. The Fe–Si bond length is 2.56 Å. In the eleventh Fe site, Fe is bonded to three Y, eight Fe, and one Si atom to form distorted FeY3Fe8Si cuboctahedra that share corners with sixteen FeY2Fe8Si2 cuboctahedra, edges with seven FeY3Fe8Si cuboctahedra, and faces with thirteen FeY2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.43 Å. The Fe–Si bond length is 2.49 Å. In the twelfth Fe site, Fe is bonded to three Y, eight Fe, and one Si atom to form a mixture of corner, edge, and face-sharing FeY3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.41 Å. The Fe–Si bond length is 2.59 Å. In the thirteenth Fe site, Fe is bonded to two Y, eight Fe, and two Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe8Si2 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.55 Å) Fe–Si bond lengths. In the fourteenth Fe site, Fe is bonded to two equivalent Y, eight Fe, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.48 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Y, eight Fe, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.55 Å. In the sixteenth Fe site, Fe is bonded to two equivalent Y, eight Fe, and two equivalent Si atoms to form distorted FeY2Fe8Si2 cuboctahedra that share corners with eighteen FeY2Fe8Si2 cuboctahedra, edges with six FeY3Fe8Si cuboctahedra, and faces with fourteen FeY2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.57 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to two equivalent Y, eight Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.74 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to one Y, twelve Fe, and one Si atom. The Si–Si bond length is 2.53 Å. In the third Si site, Si is bonded in a 12-coordinate geometry to one Y, eleven Fe, and two Si atoms. The Si–Si bond length is 2.50 Å.