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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TbFe3 by Materials Project

TbFe3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.95 Å) and twelve longer (3.23 Å) Tb–Fe bond lengths. In the second Tb site, Tb is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Tb–Fe bond distances ranging from 2.95–3.07 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Tb and six equivalent Fe atoms to form FeTb6Fe6 cuboctahedra that share corners with twelve equivalent FeTb5Fe7 cuboctahedra, edges with six equivalent FeTb6Fe6 cuboctahedra, and faces with eighteen equivalent FeTb5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.55 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Tb and six equivalent Fe atoms. There are three shorter (2.46 Å) and three longer (2.48 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to five Tb and seven Fe atoms to form FeTb5Fe7 cuboctahedra that share corners with seventeen FeTb6Fe6 cuboctahedra, edges with eight equivalent FeTb5Fe7 cuboctahedra, and faces with fourteen FeTb6Fe6 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.57 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Fe17 by Materials Project

Tb2Fe17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 3.01–3.27 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with fourteen FeTb2Fe10 cuboctahedra, edges with six equivalent FeTb3Fe9 cuboctahedra, and faces with ten FeTb2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.60 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.50–2.77 Å. In the third Fe site, Fe is bonded to three equivalent Tb and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeTb3Fe9 cuboctahedra. There are two shorter (2.46 Å) and one longer (2.64 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. The Fe–Fe bond length is 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbFe2 by Materials Project

TbFe2 is Cubic Laves structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve Fe atoms. There are nine shorter (3.02 Å) and three longer (3.04 Å) Tb–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Tb and six equivalent Fe atoms to form a mixture of edge, corner, and face-sharing FeTb6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.59 Å. In the second Fe site, Fe is bonded to six equivalent Tb and six Fe atoms to form a mixture of edge, corner, and face-sharing FeTb6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb6Fe23 by Materials Project

Tb6Fe23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Tb–Fe bond distances ranging from 2.91–3.06 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted q6 geometry to three equivalent Tb and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.62 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. All Fe–Fe bond lengths are 2.54 Å. In the third Fe site, Fe is bonded to four equivalent Tb and eight Fe atoms to form a mixture of corner and face-sharing FeTb4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.64 Å. In the fourth Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent Tb and ten Fe atoms. All Fe–Fe bond lengths are 2.94 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Fe17 by Materials Project

Tb2Fe17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Tb–Fe bond distances ranging from 2.99–3.29 Å. In the second Tb site, Tb is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Tb–Fe bond distances ranging from 2.94–3.21 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.78 Å. In the second Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with fourteen FeTb2Fe10 cuboctahedra, edges with six equivalent FeTb3Fe9 cuboctahedra, and faces with ten FeTb2Fe10 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.47 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Tb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.60 Å. In the fourth Fe site, Fe is bonded to three Tb and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeTb3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å.

36 MATERIALS SCIENCE↗