Materials Data on TbAl9(Fe2Si3)2 by Materials Project

Abstract

TbAl9(Fe2Si3)2 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to six Fe, eight Al, and six Si atoms. There are two shorter (3.16 Å) and four longer (3.33 Å) Tb–Fe bond lengths. There are two shorter (3.00 Å) and six longer (3.09 Å) Tb–Al bond lengths. There are a spread of Tb–Si bond distances ranging from 3.00–3.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, six Al, and four Si atoms. There are a spread of Fe–Al bond distances ranging from 2.59–2.84 Å. There are two shorter (2.40 Å) and two longer (2.41 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one Tb, seven Al, and two equivalent Si atoms. There are a spread of Fe–Al bond distances ranging from 2.43–2.54 Å. Both Fe–Si bond lengths are 2.31 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to one Tb, three Fe, two equivalent Al, and five Si atoms. Both Al–Al bond lengths are 2.64 Å. There are a spread of Al–Si bond distances ranging from 2.61–2.81 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Fe, two equivalent Al, and two equivalent Si atoms. Both Al–Al bond lengths are 2.92 Å. Both Al–Si bond lengths are 2.93 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to one Tb, three Fe, four Al, and three equivalent Si atoms. There are one shorter (2.69 Å) and two longer (2.72 Å) Al–Al bond lengths. There are one shorter (2.65 Å) and two longer (2.71 Å) Al–Si bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to one Tb, three Fe, two Al, and three Si atoms. There are a spread of Al–Si bond distances ranging from 2.57–2.85 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to one Tb, two equivalent Fe, six Al, and two Si atoms. There are one shorter (2.39 Å) and one longer (2.57 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 10-coordinate geometry to one Tb, two equivalent Fe, four Al, and three equivalent Si atoms. There are two shorter (2.58 Å) and one longer (2.73 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to one Tb, two equivalent Fe, five Al, and one Si atom.