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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y(FeSi)2 by Materials Project

YFe2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Y–Si bond lengths are 3.09 Å. Fe+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.27 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Y3+, four equivalent Fe+2.50+, and one Si4- atom. The Si–Si bond length is 2.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(Fe5Si)2 by Materials Project

YFe10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of Y–Fe bond distances ranging from 2.95–3.18 Å. All Y–Si bond lengths are 3.09 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one Y, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.31–2.90 Å. Both Fe–Si bond lengths are 2.60 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one Y, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.66 Å. Both Fe–Si bond lengths are 2.52 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, eight Fe, and two equivalent Si atoms. All Fe–Fe bond lengths are 2.43 Å. Both Fe–Si bond lengths are 2.63 Å. In the fourth Fe site, Fe is bonded to two equivalent Y, eight Fe, and two equivalent Si atoms to form distorted FeY2Fe8Si2 cuboctahedra that share corners with four equivalent SiY2Fe10 cuboctahedra, corners with ten equivalent FeY2Fe8Si2 cuboctahedra, edges with two equivalent SiY2Fe10 cuboctahedra, edges with four equivalent FeY2Fe8Si2 cuboctahedra, faces with four equivalent SiY2Fe10 cuboctahedra, and faces with six equivalent FeY2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.38 Å. Both Fe–Si bond lengths are 2.39 Å. Si is bonded to two equivalent Y and ten Fe atoms to form distorted SiY2Fe10 cuboctahedra that share corners with six equivalent SiY2Fe10 cuboctahedra, corners with eight equivalent FeY2Fe8Si2 cuboctahedra, edges with three equivalent SiY2Fe10 cuboctahedra, edges with four equivalent FeY2Fe8Si2 cuboctahedra, a faceface with one SiY2Fe10 cuboctahedra, and faces with eight equivalent FeY2Fe8Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Fe3Si5 by Materials Project

Y2Fe3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Y–Si bond distances ranging from 2.75–3.04 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Si+2.40- atoms to form a mixture of distorted edge, face, and corner-sharing FeSi6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Si bond distances ranging from 2.34–2.41 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.32 Å) and two longer (2.59 Å) Fe–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to three equivalent Y3+, four Fe2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.47 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Y3+, three Fe2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.74 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Y3+ and four equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(Fe2Si)2 by Materials Project

YFe4Si2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to twelve equivalent Fe and six equivalent Si atoms. There are four shorter (3.11 Å) and eight longer (3.19 Å) Y–Fe bond lengths. There are two shorter (2.81 Å) and four longer (2.89 Å) Y–Si bond lengths. Fe is bonded in a 12-coordinate geometry to three equivalent Y, six equivalent Fe, and three equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.69 Å. There are one shorter (2.36 Å) and two longer (2.39 Å) Fe–Si bond lengths. Si is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Fe2Si3 by Materials Project

Y3Fe2Si3 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 4-coordinate geometry to four equivalent Fe and five Si atoms. All Y–Fe bond lengths are 3.20 Å. There are a spread of Y–Si bond distances ranging from 2.86–3.30 Å. In the second Y site, Y is bonded in a 2-coordinate geometry to four equivalent Fe and six Si atoms. There are a spread of Y–Fe bond distances ranging from 3.00–3.15 Å. There are a spread of Y–Si bond distances ranging from 2.95–3.15 Å. Fe is bonded in a 10-coordinate geometry to six Y and four Si atoms. There are a spread of Fe–Si bond distances ranging from 2.31–2.59 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Y and two equivalent Fe atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to five Y and three equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Fe29Si5 by Materials Project

Y4Fe29Si5 crystallizes in the triclinic P-1 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 eighteen Fe and one Si atom. There are a spread of Y–Fe bond distances ranging from 2.91–3.32 Å. The Y–Si bond length is 3.06 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to seventeen Fe and two Si atoms. There are a spread of Y–Fe bond distances ranging from 2.90–3.28 Å. There are one shorter (3.08 Å) and one longer (3.34 Å) Y–Si bond lengths. There are sixteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.43–3.01 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.61 Å. There are one shorter (2.82 Å) and one longer (2.83 Å) Fe–Si bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Y, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.42–3.00 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Y, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.61 Å. There are one shorter (2.82 Å) and one longer (2.84 Å) Fe–Si bond lengths. In the fifth Fe site, Fe is bonded to two Y, eight Fe, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.61 Å. Both Fe–Si bond lengths are 2.78 Å. In the sixth Fe site, Fe is bonded to two Y, eight Fe, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.64 Å. Both Fe–Si bond lengths are 2.72 Å. In the seventh Fe site, Fe is bonded to three Y, eight Fe, and one Si atom to form a mixture of corner, edge, and face-sharing FeY3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.46 Å. The Fe–Si bond length is 2.56 Å. In the eighth Fe site, Fe is bonded to three Y, seven Fe, and two Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.51 Å. There are one shorter (2.38 Å) and one longer (2.61 Å) Fe–Si bond lengths. In the ninth Fe site, Fe is bonded to three Y, seven Fe, and two Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY3Fe7Si2 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.46 Å) Fe–Fe bond lengths. There are one shorter (2.38 Å) and one longer (2.60 Å) Fe–Si bond lengths. In the tenth Fe site, Fe is bonded to three Y, eight Fe, and one Si atom to form a mixture of corner, edge, and face-sharing FeY3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.43 Å. The Fe–Si bond length is 2.56 Å. In the eleventh Fe site, Fe is bonded to three Y, eight Fe, and one Si atom to form distorted FeY3Fe8Si cuboctahedra that share corners with sixteen FeY2Fe8Si2 cuboctahedra, edges with seven FeY3Fe8Si cuboctahedra, and faces with thirteen FeY2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.43 Å. The Fe–Si bond length is 2.49 Å. In the twelfth Fe site, Fe is bonded to three Y, eight Fe, and one Si atom to form a mixture of corner, edge, and face-sharing FeY3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.41 Å. The Fe–Si bond length is 2.59 Å. In the thirteenth Fe site, Fe is bonded to two Y, eight Fe, and two Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe8Si2 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.55 Å) Fe–Si bond lengths. In the fourteenth Fe site, Fe is bonded to two equivalent Y, eight Fe, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.48 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Y, eight Fe, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing FeY2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.55 Å. In the sixteenth Fe site, Fe is bonded to two equivalent Y, eight Fe, and two equivalent Si atoms to form distorted FeY2Fe8Si2 cuboctahedra that share corners with eighteen FeY2Fe8Si2 cuboctahedra, edges with six FeY3Fe8Si cuboctahedra, and faces with fourteen FeY2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.57 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to two equivalent Y, eight Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.74 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to one Y, twelve Fe, and one Si atom. The Si–Si bond length is 2.53 Å. In the third Si site, Si is bonded in a 12-coordinate geometry to one Y, eleven Fe, and two Si atoms. The Si–Si bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2FeSi2 by Materials Project

Y2FeSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Y–Si bond distances ranging from 2.90–3.25 Å. In the second Y3+ site, Y3+ is bonded to six Si4- atoms to form distorted YSi6 pentagonal pyramids that share corners with four equivalent YSi6 pentagonal pyramids, corners with four equivalent FeSi4 tetrahedra, edges with six equivalent YSi6 pentagonal pyramids, edges with two equivalent FeSi4 tetrahedra, and a faceface with one YSi6 pentagonal pyramid. There are a spread of Y–Si bond distances ranging from 2.86–3.21 Å. Fe2+ is bonded to four Si4- atoms to form FeSi4 tetrahedra that share corners with four equivalent YSi6 pentagonal pyramids, corners with two equivalent FeSi4 tetrahedra, edges with two equivalent YSi6 pentagonal pyramids, and edges with two equivalent FeSi4 tetrahedra. There are a spread of Fe–Si bond distances ranging from 2.34–2.49 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Y3+, three equivalent Fe2+, and one Si4- atom. The Si–Si bond length is 2.89 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Y3+, one Fe2+, and one Si4- atom. The Si–Si bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Fe4Si9 by Materials Project

Y2Fe4Si9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to three equivalent Fe and eight Si atoms. All Y–Fe bond lengths are 3.21 Å. There are a spread of Y–Si bond distances ranging from 2.87–3.20 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 7-coordinate geometry to ten Si atoms. There are a spread of Fe–Si bond distances ranging from 2.31–2.69 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Y and seven Si atoms. There are four shorter (2.31 Å) and three longer (2.46 Å) Fe–Si bond lengths. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to three equivalent Y, three equivalent Fe, and four Si atoms. There are one shorter (2.40 Å) and three longer (2.65 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to three equivalent Y, three equivalent Fe, and three equivalent Si atoms. All Si–Si bond lengths are 2.64 Å. In the third Si site, Si is bonded in a 4-coordinate geometry to one Y, four equivalent Fe, and six Si atoms. All Si–Si bond lengths are 2.50 Å. In the fourth Si site, Si is bonded in a 4-coordinate geometry to one Y, four equivalent Fe, and six Si atoms. All Si–Si bond lengths are 2.66 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six equivalent Fe and eight Si atoms.

36 MATERIALS SCIENCE↗