DOI: 10.17188/1718565
title: Materials Data on Tb3FeSi6 by Materials Project

description: Tb3FeSi6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to two equivalent Fe and eleven Si atoms. Both Tb–Fe bond lengths are 2.97 Å. There are a spread of Tb–Si bond distances ranging from 3.05–3.16 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to two equivalent Fe and eleven Si atoms. Both Tb–Fe bond lengths are 3.02 Å. There are a spread of Tb–Si bond distances ranging from 3.02–3.19 Å. In the third Tb site, Tb is bonded in a 11-coordinate geometry to eleven Si atoms. There are a spread of Tb–Si bond distances ranging from 3.00–3.14 Å. In the fourth Tb site, Tb is bonded in a 12-coordinate geometry to two equivalent Fe and eleven Si atoms. Both Tb–Fe bond lengths are 3.01 Å. There are a spread of Tb–Si bond distances ranging from 3.05–3.14 Å. In the fifth Tb site, Tb is bonded in a 12-coordinate geometry to two equivalent Fe and eleven Si atoms. Both Tb–Fe bond lengths are 3.02 Å. There are a spread of Tb–Si bond distances ranging from 3.04–3.17 Å. In the sixth Tb site, Tb is bonded in a 11-coordinate geometry to eleven Si atoms. There are a spread of Tb–Si bond distances ranging from 2.99–3.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to four Tb and four Si atoms. There are two shorter (2.19 Å) and two longer (2.23 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 8-coordinate geometry to four Tb and four Si atoms. There are two shorter (2.19 Å) and two longer (2.22 Å) Fe–Si bond lengths. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Tb and three Si atoms. There are two shorter (2.38 Å) and one longer (2.41 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six Tb and three Si atoms. There are one shorter (2.41 Å) and two longer (2.42 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six Tb and three Si atoms. There are one shorter (2.35 Å) and two longer (2.40 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Tb and three Si atoms. The Si–Si bond length is 2.41 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Tb and three Si atoms. The Si–Si bond length is 2.38 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Tb and three Si atoms. The Si–Si bond length is 2.32 Å. In the seventh Si site, Si is bonded in a 2-coordinate geometry to five Tb, two equivalent Fe, and one Si atom. In the eighth Si site, Si is bonded in a 2-coordinate geometry to five Tb, two equivalent Fe, and one Si atom. In the ninth Si site, Si is bonded in a distorted hexagonal planar geometry to five Tb and one Si atom. In the tenth Si site, Si is bonded in a 2-coordinate geometry to five Tb, two equivalent Fe, and one Si atom. In the eleventh Si site, Si is bonded in a 2-coordinate geometry to five Tb, two equivalent Fe, and one Si atom. In the twelfth Si site, Si is bonded in a distorted hexagonal planar geometry to five Tb and one Si atom.