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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Lu2Fe3Si5 by Materials Project

Lu2Fe3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Lu3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Lu–Si bond distances ranging from 2.72–3.01 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are four shorter (2.31 Å) and two longer (2.61 Å) Fe–Si bond lengths. In the second Fe2+ site, Fe2+ is bonded to six Si+2.40- atoms to form a mixture of distorted corner, edge, and face-sharing FeSi6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Si bond distances ranging from 2.34–2.37 Å. 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 Lu3+, 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 Lu3+, three Fe2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.70 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Lu3+ and four equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(FeSi)2 by Materials Project

LuFe2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Lu–Si bond lengths are 3.04 Å. Fe+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.26 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Lu3+, four equivalent Fe+2.50+, and one Si4- atom. The Si–Si bond length is 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(Fe5Si)2 by Materials Project

LuFe10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of Lu–Fe bond distances ranging from 2.92–3.16 Å. All Lu–Si bond lengths are 3.06 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one Lu, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.32–2.90 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 Lu, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.67 Å. Both Fe–Si bond lengths are 2.53 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Lu, eight Fe, and two equivalent Si atoms. All Fe–Fe bond lengths are 2.42 Å. Both Fe–Si bond lengths are 2.57 Å. In the fourth Fe site, Fe is bonded to two equivalent Lu, eight Fe, and two equivalent Si atoms to form distorted FeLu2Fe8Si2 cuboctahedra that share corners with four equivalent SiLu2Fe10 cuboctahedra, corners with ten equivalent FeLu2Fe8Si2 cuboctahedra, edges with two equivalent SiLu2Fe10 cuboctahedra, edges with four equivalent FeLu2Fe8Si2 cuboctahedra, faces with four equivalent SiLu2Fe10 cuboctahedra, and faces with six equivalent FeLu2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.37 Å. Both Fe–Si bond lengths are 2.38 Å. Si is bonded to two equivalent Lu and ten Fe atoms to form distorted SiLu2Fe10 cuboctahedra that share corners with six equivalent SiLu2Fe10 cuboctahedra, corners with eight equivalent FeLu2Fe8Si2 cuboctahedra, edges with three equivalent SiLu2Fe10 cuboctahedra, edges with four equivalent FeLu2Fe8Si2 cuboctahedra, a faceface with one SiLu2Fe10 cuboctahedra, and faces with eight equivalent FeLu2Fe8Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Fe4Si9 by Materials Project

Lu2Fe4Si9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to three equivalent Fe and eight Si atoms. All Lu–Fe bond lengths are 3.14 Å. There are a spread of Lu–Si bond distances ranging from 2.83–3.13 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 2.30–2.69 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Lu and seven Si atoms. There are a spread of Fe–Si bond distances ranging from 2.31–2.46 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to one Lu, four equivalent Fe, and six Si atoms. There are three shorter (2.50 Å) and three longer (2.65 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 4-coordinate geometry to one Lu, four equivalent Fe, and six Si atoms. All Si–Si bond lengths are 2.65 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to three equivalent Lu, three equivalent Fe, and four Si atoms. The Si–Si bond length is 2.42 Å. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three equivalent Lu, three equivalent Fe, and three equivalent Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six equivalent Fe and eight Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Fe2Si3 by Materials Project

Lu3Fe2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 5-coordinate geometry to four equivalent Fe and five Si atoms. All Lu–Fe bond lengths are 3.12 Å. There are a spread of Lu–Si bond distances ranging from 2.81–3.18 Å. In the second Lu site, Lu is bonded in a 10-coordinate geometry to four equivalent Fe and seven Si atoms. There are a spread of Lu–Fe bond distances ranging from 2.95–3.03 Å. There are a spread of Lu–Si bond distances ranging from 2.88–3.25 Å. Fe is bonded in a 10-coordinate geometry to six Lu and four Si atoms. There are a spread of Fe–Si bond distances ranging from 2.30–2.54 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Lu and two equivalent Fe atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to six Lu, three equivalent Fe, and one Si atom. The Si–Si bond length is 2.70 Å.

36 MATERIALS SCIENCE↗