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DOE OSTI2019

Materials Data on TbFe11Mo by Materials Project

TbFe11Mo crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to one Mo and nineteen Fe atoms. The Tb–Mo bond length is 3.19 Å. There are a spread of Tb–Fe bond distances ranging from 3.01–3.27 Å. Mo is bonded in a 1-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Mo–Fe bond distances ranging from 2.35–2.88 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form distorted FeTb2Fe10 cuboctahedra that share corners with eight equivalent FeTb2Fe9Mo cuboctahedra, edges with six FeTb2Fe10 cuboctahedra, and faces with eight equivalent FeTb2Fe9Mo cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.73 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, two equivalent Mo, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.70 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, one Mo, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.64 Å. In the fourth Fe site, Fe is bonded to two equivalent Tb, one Mo, and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeTb2Fe9Mo cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.62 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one Tb, one Mo, and twelve Fe atoms. All Fe–Fe bond lengths are 2.90 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, two equivalent Mo, and eleven Fe atoms. The Fe–Fe bond length is 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Tb(Fe3Mo)3 by Materials Project

TbFe9Mo3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to three Mo and seventeen Fe atoms. There are two shorter (3.05 Å) and one longer (3.17 Å) Tb–Mo bond lengths. There are a spread of Tb–Fe bond distances ranging from 3.01–3.32 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 1-coordinate geometry to one Tb, four equivalent Mo, and nine Fe atoms. All Mo–Mo bond lengths are 2.97 Å. There are a spread of Mo–Fe bond distances ranging from 2.44–2.69 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to one Tb, three Mo, and ten Fe atoms. The Mo–Mo bond length is 2.45 Å. There are a spread of Mo–Fe bond distances ranging from 2.61–2.94 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb, three Mo, and seven Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeTb2Fe7Mo3 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.62 Å. In the second Fe site, Fe is bonded to two equivalent Tb, four Mo, and six Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeTb2Fe6Mo4 cuboctahedra. Both Fe–Fe bond lengths are 2.65 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, two equivalent Mo, and eight Fe atoms. There are two shorter (2.68 Å) and two longer (2.69 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, three Mo, and seven Fe atoms. The Fe–Fe bond length is 2.67 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Tb, five Mo, and eight Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Tb(Fe5Mo)2 by Materials Project

Tb(MoFe5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to two equivalent Mo and eighteen Fe atoms. Both Tb–Mo bond lengths are 3.07 Å. There are a spread of Tb–Fe bond distances ranging from 3.02–3.26 Å. Mo is bonded in a 10-coordinate geometry to one Tb, one Mo, and twelve Fe atoms. The Mo–Mo bond length is 2.47 Å. There are a spread of Mo–Fe bond distances ranging from 2.61–2.93 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb, two equivalent Mo, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeTb2Fe8Mo2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.62 Å. In the second Fe site, Fe is bonded to two equivalent Tb, two equivalent Mo, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeTb2Fe8Mo2 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.70 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, two equivalent Mo, and eight Fe atoms. Both Fe–Fe bond lengths are 2.66 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb, four equivalent Mo, and nine Fe atoms. The Fe–Fe bond length is 2.43 Å.

36 MATERIALS SCIENCE↗