DOI: 10.17188/1719366
title: Materials Data on Tb2Ga3(Fe7C)2 by Materials Project

description: Tb2Ga3(Fe7C)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb is bonded in a distorted bent 120 degrees geometry to six Fe, three Ga, and two equivalent C atoms. There are a spread of Tb–Fe bond distances ranging from 3.04–3.31 Å. There are two shorter (3.33 Å) and one longer (3.39 Å) Tb–Ga bond lengths. Both Tb–C bond lengths are 2.52 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to one Tb, ten Fe, and three Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.31–2.77 Å. All Fe–Ga bond lengths are 2.67 Å. In the second Fe site, Fe is bonded to three equivalent Tb, seven Fe, and two equivalent Ga atoms to form distorted FeTb3Ga2Fe7 cuboctahedra that share corners with four equivalent FeTb3Ga2Fe7 cuboctahedra, corners with five GaTb2Fe10 cuboctahedra, corners with four equivalent CTb2Fe4 octahedra, an edgeedge with one FeTb3Ga2Fe7 cuboctahedra, edges with three GaTb2Fe10 cuboctahedra, a faceface with one FeTb3Ga2Fe7 cuboctahedra, faces with three GaTb2Fe10 cuboctahedra, and faces with two equivalent CTb2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.51–2.63 Å. Both Fe–Ga bond lengths are 2.51 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe, two Ga, and one C atom. The Fe–Fe bond length is 2.63 Å. There are one shorter (2.51 Å) and one longer (2.52 Å) Fe–Ga bond lengths. The Fe–C bond length is 1.90 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, eight Fe, and two equivalent Ga atoms. Both Fe–Fe bond lengths are 2.50 Å. Both Fe–Ga bond lengths are 2.47 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to four Fe, two Ga, and one C atom. There are one shorter (2.45 Å) and one longer (2.46 Å) Fe–Ga bond lengths. The Fe–C bond length is 1.86 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Tb and ten Fe atoms to form distorted GaTb2Fe10 cuboctahedra that share corners with four equivalent GaTb2Fe10 cuboctahedra, corners with six equivalent FeTb3Ga2Fe7 cuboctahedra, edges with two equivalent FeTb3Ga2Fe7 cuboctahedra, faces with two equivalent FeTb3Ga2Fe7 cuboctahedra, faces with four equivalent GaTb2Fe10 cuboctahedra, and faces with four equivalent CTb2Fe4 octahedra. In the second Ga site, Ga is bonded to two equivalent Tb and ten Fe atoms to form distorted GaTb2Fe10 cuboctahedra that share corners with two equivalent FeTb3Ga2Fe7 cuboctahedra, corners with four GaTb2Fe10 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, edges with two equivalent FeTb3Ga2Fe7 cuboctahedra, faces with two equivalent FeTb3Ga2Fe7 cuboctahedra, faces with four GaTb2Fe10 cuboctahedra, and faces with two equivalent CTb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. C is bonded to two equivalent Tb and four Fe atoms to form CTb2Fe4 octahedra that share corners with two equivalent GaTb2Fe10 cuboctahedra, corners with four equivalent FeTb3Ga2Fe7 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, faces with two equivalent FeTb3Ga2Fe7 cuboctahedra, and faces with four GaTb2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.