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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tb(FeB)2 by Materials Project

Tb(FeB)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to eight equivalent Fe and eight equivalent B atoms. All Tb–Fe bond lengths are 2.97 Å. All Tb–B bond lengths are 2.99 Å. Fe is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent B atoms. All Fe–B bond lengths are 2.00 Å. B is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Fe14B by Materials Project

Tb2Fe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Tb–Fe bond distances ranging from 3.03–3.36 Å. The Tb–B bond length is 2.87 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of Tb–Fe bond distances ranging from 3.00–3.19 Å. Both Tb–B bond lengths are 3.26 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to two Tb, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.72 Å. The Fe–B bond length is 2.07 Å. In the second Fe site, Fe is bonded to four Tb and eight Fe atoms to form FeTb4Fe8 cuboctahedra that share corners with twelve FeTb4Fe8 cuboctahedra and faces with four equivalent FeTb3Fe9 cuboctahedra. All Fe–Fe bond lengths are 2.44 Å. In the third Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Tb, four Fe, and two equivalent B atoms. There are two shorter (2.49 Å) and two longer (2.74 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.07 Å. In the fourth Fe site, Fe is bonded to three Tb and nine Fe atoms to form distorted FeTb3Fe9 cuboctahedra that share corners with eight FeTb4Fe8 cuboctahedra, an edgeedge with one FeTb3Fe9 cuboctahedra, and faces with four FeTb4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.77 Å. In the fifth Fe site, Fe is bonded in a distorted q6 geometry to two Tb and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.54–2.64 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to two Tb and twelve Fe atoms. B is bonded in a 6-coordinate geometry to three Tb and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3FeB7 by Materials Project

Tb3FeB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Tb–B bond distances ranging from 2.62–2.73 Å. In the second Tb4+ site, Tb4+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of Tb–B bond distances ranging from 2.64–2.68 Å. Fe3+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are six shorter (2.27 Å) and four longer (2.28 Å) Fe–B bond lengths. There are four inequivalent B+2.14- sites. In the first B+2.14- site, B+2.14- is bonded in a 8-coordinate geometry to four equivalent Tb4+, two equivalent Fe3+, and two equivalent B+2.14- atoms. Both B–B bond lengths are 1.71 Å. In the second B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to six Tb4+ and three B+2.14- atoms. There is one shorter (1.91 Å) and two longer (1.96 Å) B–B bond length. In the third B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four Tb4+, two equivalent Fe3+, and three B+2.14- atoms. There is one shorter (1.77 Å) and one longer (1.81 Å) B–B bond length. In the fourth B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four equivalent Tb4+, two equivalent Fe3+, and three B+2.14- atoms. The B–B bond length is 1.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbFeB4 by Materials Project

TbFeB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Tb3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Tb–B bond distances ranging from 2.59–2.71 Å. Fe3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Fe–B bond distances ranging from 2.20–2.29 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Tb3+, four equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.68 Å) and two longer (1.72 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tb3+, two equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.79 Å) and one longer (1.81 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tb3+, two equivalent Fe3+, and three B+1.50- atoms. There is one shorter (1.80 Å) and one longer (1.85 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tb3+, two equivalent Fe3+, and three B+1.50- atoms.

36 MATERIALS SCIENCE↗