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DOE OSTI2020

Materials Data on DyFeSi by Materials Project

DyFeSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy is bonded in a 9-coordinate geometry to four equivalent Fe and five equivalent Si atoms. All Dy–Fe bond lengths are 2.87 Å. There are four shorter (2.99 Å) and one longer (3.27 Å) Dy–Si bond lengths. Fe is bonded in a 8-coordinate geometry to four equivalent Dy and four equivalent Si atoms. All Fe–Si bond lengths are 2.33 Å. Si is bonded in a 9-coordinate geometry to five equivalent Dy and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Fe2Si3 by Materials Project

Dy3Fe2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to four equivalent Fe and seven Si atoms. There are a spread of Dy–Fe bond distances ranging from 2.98–3.15 Å. There are a spread of Dy–Si bond distances ranging from 2.94–3.25 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to four equivalent Fe and five Si atoms. All Dy–Fe bond lengths are 3.19 Å. There are a spread of Dy–Si bond distances ranging from 2.85–3.29 Å. Fe is bonded in a 10-coordinate geometry to six Dy and four Si atoms. There are a spread of Fe–Si bond distances ranging from 2.31–2.57 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Dy, three equivalent Fe, and one Si atom. The Si–Si bond length is 2.87 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Dy and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(Fe5Si)2 by Materials Project

DyFe10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of Dy–Fe bond distances ranging from 2.94–3.17 Å. All Dy–Si bond lengths are 3.08 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one Dy, 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 Dy, 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 Dy, eight Fe, and two equivalent Si atoms. All Fe–Fe bond lengths are 2.42 Å. Both Fe–Si bond lengths are 2.62 Å. In the fourth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with four equivalent SiDy2Fe10 cuboctahedra, corners with ten equivalent FeDy2Fe8Si2 cuboctahedra, edges with two equivalent SiDy2Fe10 cuboctahedra, edges with four equivalent FeDy2Fe8Si2 cuboctahedra, faces with four equivalent SiDy2Fe10 cuboctahedra, and faces with six equivalent FeDy2Fe8Si2 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 Dy and ten Fe atoms to form distorted SiDy2Fe10 cuboctahedra that share corners with six equivalent SiDy2Fe10 cuboctahedra, corners with eight equivalent FeDy2Fe8Si2 cuboctahedra, edges with three equivalent SiDy2Fe10 cuboctahedra, edges with four equivalent FeDy2Fe8Si2 cuboctahedra, a faceface with one SiDy2Fe10 cuboctahedra, and faces with eight equivalent FeDy2Fe8Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4Fe29Si5 by Materials Project

Dy4Fe29Si5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to seventeen Fe and two Si atoms. There are a spread of Dy–Fe bond distances ranging from 2.86–3.26 Å. There are one shorter (3.07 Å) and one longer (3.34 Å) Dy–Si bond lengths. In the second Dy site, Dy is bonded in a 10-coordinate geometry to eighteen Fe and one Si atom. There are a spread of Dy–Fe bond distances ranging from 2.88–3.32 Å. The Dy–Si bond length is 3.06 Å. There are sixteen inequivalent Fe sites. In the first Fe site, Fe is bonded to three Dy, seven Fe, and two Si atoms to form distorted FeDy3Fe7Si2 cuboctahedra that share corners with sixteen FeDy2Fe8Si2 cuboctahedra, edges with seven FeDy3Fe8Si cuboctahedra, and faces with twelve FeDy3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.55 Å. There are one shorter (2.36 Å) and one longer (2.61 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded to three Dy, eight Fe, and one Si atom to form distorted FeDy3Fe8Si cuboctahedra that share corners with sixteen FeDy3Fe7Si2 cuboctahedra, edges with nine FeDy2Fe8Si2 cuboctahedra, and faces with ten FeDy2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.58 Å. The Fe–Si bond length is 2.54 Å. In the third Fe site, Fe is bonded to three Dy, eight Fe, and one Si atom to form FeDy3Fe8Si cuboctahedra that share corners with sixteen FeDy2Fe8Si2 cuboctahedra, edges with eight FeDy3Fe7Si2 cuboctahedra, and faces with eleven FeDy3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.56 Å. The Fe–Si bond length is 2.55 Å. In the fourth Fe site, Fe is bonded to three Dy, seven Fe, and two Si atoms to form distorted FeDy3Fe7Si2 cuboctahedra that share corners with sixteen FeDy3Fe7Si2 cuboctahedra, edges with eight FeDy2Fe8Si2 cuboctahedra, and faces with eleven FeDy3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.58 Å. There are one shorter (2.37 Å) and one longer (2.60 Å) Fe–Si bond lengths. In the fifth Fe site, Fe is bonded to three Dy, eight Fe, and one Si atom to form FeDy3Fe8Si cuboctahedra that share corners with fourteen FeDy2Fe8Si2 cuboctahedra, edges with eight FeDy2Fe8Si2 cuboctahedra, and faces with eleven FeDy3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.62 Å. The Fe–Si bond length is 2.58 Å. In the sixth Fe site, Fe is bonded to three Dy, eight Fe, and one Si atom to form distorted FeDy3Fe8Si cuboctahedra that share corners with fifteen FeDy2Fe8Si2 cuboctahedra, edges with seven FeDy3Fe7Si2 cuboctahedra, and faces with twelve FeDy3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.61 Å. The Fe–Si bond length is 2.49 Å. In the seventh Fe site, Fe is bonded in a 11-coordinate geometry to two equivalent Dy, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.57 Å. There are a spread of Fe–Si bond distances ranging from 2.44–3.06 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Dy, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.54 Å. There are one shorter (2.83 Å) and one longer (2.86 Å) Fe–Si bond lengths. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.54 Å. There are one shorter (2.84 Å) and one longer (2.86 Å) Fe–Si bond lengths. In the tenth Fe site, Fe is bonded in a 11-coordinate geometry to two Dy, seven Fe, and three Si atoms. There are one shorter (2.46 Å) and one longer (2.57 Å) Fe–Fe bond lengths. There are a spread of Fe–Si bond distances ranging from 2.43–3.05 Å. In the eleventh Fe site, Fe is bonded to two Dy, eight Fe, and two equivalent Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with twelve FeDy2Fe8Si2 cuboctahedra, edges with five FeDy3Fe8Si cuboctahedra, and faces with twelve FeDy3Fe7Si2 cuboctahedra. There are one shorter (2.44 Å) and one longer (2.45 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.73 Å. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, eight Fe, and two equivalent Si atoms. There are one shorter (2.44 Å) and one longer (2.45 Å) Fe–Fe bond lengths. There are one shorter (2.79 Å) and one longer (2.80 Å) Fe–Si bond lengths. In the thirteenth Fe site, Fe is bonded to two Dy, eight Fe, and two Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with fourteen FeDy2Fe8Si2 cuboctahedra, edges with seven FeDy3Fe7Si2 cuboctahedra, and faces with ten FeDy2Fe8Si2 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.55 Å) Fe–Si bond lengths. In the fourteenth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with fourteen FeDy2Fe8Si2 cuboctahedra, edges with eight FeDy3Fe8Si cuboctahedra, and faces with ten FeDy2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.54 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with fourteen FeDy3Fe8Si cuboctahedra, edges with six FeDy3Fe7Si2 cuboctahedra, and faces with ten FeDy3Fe7Si2 cuboctahedra. Both Fe–Si bond lengths are 2.47 Å. In the sixteenth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with sixteen FeDy3Fe7Si2 cuboctahedra, edges with six FeDy3Fe8Si cuboctahedra, and faces with ten FeDy3Fe8Si cuboctahedra. Both Fe–Si bond lengths are 2.56 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to two equivalent Dy, eight Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.75 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to one Dy, eleven Fe, and two Si atoms. The Si–Si bond length is 2.48 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to one Dy, twelve Fe, and one Si atom. The Si–Si bond length is 2.51 Å.

36 MATERIALS SCIENCE↗