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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 Dy(FeSi)2 by Materials Project

DyFe2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Dy–Si bond lengths are 3.08 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 Dy3+, 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 Dy2Fe3Si5 by Materials Project

Dy2Fe3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Dy3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Dy–Si bond distances ranging from 2.78–3.04 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 44°. There are a spread of Fe–Si bond distances ranging from 2.35–2.40 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 (2.33 Å) and two longer (2.64 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 8-coordinate geometry to four equivalent Dy3+ and four equivalent Fe2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Dy3+, three Fe2+, and four Si+2.40- atoms. There are two shorter (2.49 Å) and two longer (2.74 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to three equivalent Dy3+, four Fe2+, and two equivalent Si+2.40- 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 Dy2FeSi2 by Materials Project

Dy2FeSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Dy–Si bond distances ranging from 2.89–3.23 Å. In the second Dy3+ site, Dy3+ is bonded to six Si4- atoms to form distorted DySi6 pentagonal pyramids that share corners with four equivalent DySi6 pentagonal pyramids, corners with four equivalent FeSi4 tetrahedra, edges with six equivalent DySi6 pentagonal pyramids, edges with two equivalent FeSi4 tetrahedra, and a faceface with one DySi6 pentagonal pyramid. There are a spread of Dy–Si bond distances ranging from 2.84–3.18 Å. Fe2+ is bonded to four Si4- atoms to form FeSi4 tetrahedra that share corners with four equivalent DySi6 pentagonal pyramids, corners with two equivalent FeSi4 tetrahedra, edges with two equivalent DySi6 pentagonal pyramids, and edges with two equivalent FeSi4 tetrahedra. There are a spread of Fe–Si bond distances ranging from 2.33–2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Dy3+, three equivalent Fe2+, and one Si4- atom. The Si–Si bond length is 2.86 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Dy3+, one Fe2+, and one Si4- atom. The Si–Si bond length is 2.52 Å.

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 Dy3Fe2Si7 by Materials Project

Dy3Fe2Si7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to four equivalent Fe and ten Si atoms. All Dy–Fe bond lengths are 3.21 Å. There are a spread of Dy–Si bond distances ranging from 3.00–3.11 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to four equivalent Fe and ten Si atoms. All Dy–Fe bond lengths are 3.19 Å. There are a spread of Dy–Si bond distances ranging from 3.02–3.10 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to two Fe and twelve Si atoms. There are one shorter (3.12 Å) and one longer (3.13 Å) Dy–Fe bond lengths. There are a spread of Dy–Si bond distances ranging from 2.90–3.01 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five Dy and five Si atoms. There are four shorter (2.23 Å) and one longer (2.28 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 5-coordinate geometry to five Dy and five Si atoms. There are a spread of Fe–Si bond distances ranging from 2.24–2.28 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to four Dy, two equivalent Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.71 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Dy, one Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.47 Å. In the third Si site, Si is bonded in a 2-coordinate geometry to four Dy, two equivalent Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.70 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Dy, one Fe, and two equivalent Si atoms. In the fifth Si site, Si is bonded in a 2-coordinate geometry to four Dy and two equivalent Fe atoms. In the sixth Si site, Si is bonded in a 4-coordinate geometry to four equivalent Dy and four Si atoms. In the seventh Si site, Si is bonded in a 2-coordinate geometry to four Dy and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(Fe2Si)2 by Materials Project

Dy(Fe2Si)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to twelve equivalent Fe and six equivalent Si atoms. There are four shorter (3.12 Å) and eight longer (3.19 Å) Dy–Fe bond lengths. There are two shorter (2.82 Å) and four longer (2.89 Å) Dy–Si bond lengths. Fe is bonded in a 12-coordinate geometry to three equivalent Dy, six equivalent Fe, and three equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.69 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 Dy and six equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Fe4Si9 by Materials Project

Dy2Fe4Si9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to three equivalent Fe and eight Si atoms. All Dy–Fe bond lengths are 3.20 Å. There are a spread of Dy–Si bond distances ranging from 2.86–3.18 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 Dy 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 Dy, 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 Dy, four equivalent Fe, and six Si atoms. There are three shorter (2.64 Å) and three longer (2.66 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 10-coordinate geometry to three equivalent Dy, three equivalent Fe, and four Si atoms. The Si–Si bond length is 2.40 Å. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three equivalent Dy, 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 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↗