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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y(FeB)2 by Materials Project

Y(FeB)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eight equivalent Fe and eight equivalent B atoms. All Y–Fe bond lengths are 2.97 Å. All Y–B bond lengths are 2.98 Å. Fe is bonded in a 4-coordinate geometry to four equivalent Y 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 Y and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3FeB7 by Materials Project

Y3FeB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to ten B atoms. There are a spread of Y–B bond distances ranging from 2.62–2.68 Å. In the second Y site, Y is bonded in a 11-coordinate geometry to eleven B atoms. There are a spread of Y–B bond distances ranging from 2.61–2.72 Å. Fe is bonded in a 10-coordinate geometry to ten B atoms. There are two shorter (2.26 Å) and eight longer (2.27 Å) Fe–B bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to four equivalent Y, two equivalent Fe, and two equivalent B atoms. Both B–B bond lengths are 1.71 Å. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Y, two equivalent Fe, and three B atoms. There is one shorter (1.77 Å) and one longer (1.96 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four Y, two equivalent Fe, and three B atoms. There is one shorter (1.80 Å) and one longer (1.90 Å) B–B bond length. In the fourth B site, B is bonded in a 9-coordinate geometry to six Y and three B atoms. Both B–B bond lengths are 1.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Fe14B by Materials Project

Y2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to sixteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 3.00–3.19 Å. In the second Y site, Y is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Y–Fe bond distances ranging from 3.04–3.36 Å. The Y–B bond length is 2.87 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with ten FeY2Fe10 cuboctahedra, edges with two FeY3Fe9 cuboctahedra, and faces with eleven FeY2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.64 Å. In the second Fe site, Fe is bonded to three Y and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeY3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.77 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two Y and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.69–2.74 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to two Y, seven Fe, and one B atom. The Fe–Fe bond length is 2.54 Å. The Fe–B bond length is 2.07 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Y, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.07 Å. In the sixth Fe site, Fe is bonded to four Y and eight Fe atoms to form FeY4Fe8 cuboctahedra that share corners with twenty FeY2Fe10 cuboctahedra and faces with twelve FeY3Fe9 cuboctahedra. B is bonded in a 6-coordinate geometry to one Y and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2FeB by Materials Project

Y2FeB crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Fe and six equivalent B atoms to form distorted YFe4B6 tetrahedra that share corners with eighteen YB4 tetrahedra and faces with sixteen YFe4B6 tetrahedra. All Y–Fe bond lengths are 2.79 Å. All Y–B bond lengths are 3.23 Å. In the second Y site, Y is bonded to four equivalent B atoms to form distorted YB4 tetrahedra that share corners with twenty-four YB4 tetrahedra and faces with four equivalent YFe4B6 tetrahedra. All Y–B bond lengths are 2.79 Å. Fe is bonded in a distorted body-centered cubic geometry to four equivalent Y and four equivalent B atoms. All Fe–B bond lengths are 2.79 Å. B is bonded in a 8-coordinate geometry to ten Y and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗