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DOE OSTI2020

Materials Data on Ho(FeSi)2 by Materials Project

HoFe2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ho–Si bond lengths are 3.07 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 Ho3+, four equivalent Fe+2.50+, and one Si4- atom. The Si–Si bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoFeSi by Materials Project

HoFeSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ho is bonded in a 9-coordinate geometry to four equivalent Fe and five equivalent Si atoms. All Ho–Fe bond lengths are 2.86 Å. There are four shorter (2.97 Å) and one longer (3.22 Å) Ho–Si bond lengths. Fe is bonded in a 8-coordinate geometry to four equivalent Ho 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 Ho and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Fe2Si3 by Materials Project

Ho3Fe2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to four equivalent Fe and five Si atoms. All Ho–Fe bond lengths are 3.18 Å. There are a spread of Ho–Si bond distances ranging from 2.84–3.27 Å. In the second Ho site, Ho is bonded in a 10-coordinate geometry to four equivalent Fe and seven Si atoms. There are a spread of Ho–Fe bond distances ranging from 2.99–3.11 Å. There are a spread of Ho–Si bond distances ranging from 2.93–3.28 Å. Fe is bonded in a 10-coordinate geometry to six Ho and four Si atoms. There are a spread of Fe–Si bond distances ranging from 2.32–2.59 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Ho and two equivalent Fe atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to six Ho, three equivalent Fe, and one Si atom. The Si–Si bond length is 2.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4Fe29Si5 by Materials Project

Ho4Fe29Si5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to seventeen Fe and two Si atoms. There are a spread of Ho–Fe bond distances ranging from 2.87–3.26 Å. There are one shorter (3.06 Å) and one longer (3.32 Å) Ho–Si bond lengths. In the second Ho site, Ho is bonded in a 10-coordinate geometry to eighteen Fe and one Si atom. There are a spread of Ho–Fe bond distances ranging from 2.89–3.30 Å. The Ho–Si bond length is 3.04 Å. There are sixteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.58 Å. There are one shorter (2.81 Å) and one longer (2.82 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.56 Å. There are a spread of Fe–Si bond distances ranging from 2.42–2.97 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Ho, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.58 Å. There are one shorter (2.81 Å) and one longer (2.83 Å) Fe–Si bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Ho, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.56 Å. There are a spread of Fe–Si bond distances ranging from 2.41–2.97 Å. In the fifth Fe site, Fe is bonded to two Ho, eight Fe, and two equivalent Si atoms to form distorted FeHo2Fe8Si2 cuboctahedra that share corners with twelve FeHo2Fe8Si2 cuboctahedra, edges with five FeHo2Fe8Si2 cuboctahedra, and faces with twelve FeHo3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.60 Å. There are one shorter (2.71 Å) and one longer (2.72 Å) Fe–Si bond lengths. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Ho, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.58 Å. Both Fe–Si bond lengths are 2.77 Å. In the seventh Fe site, Fe is bonded to three Ho, seven Fe, and two Si atoms to form distorted FeHo3Fe7Si2 cuboctahedra that share corners with sixteen FeHo2Fe8Si2 cuboctahedra, edges with seven FeHo3Fe8Si cuboctahedra, and faces with twelve FeHo2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.48 Å. There are one shorter (2.36 Å) and one longer (2.59 Å) Fe–Si bond lengths. In the eighth Fe site, Fe is bonded to three Ho, eight Fe, and one Si atom to form a mixture of face, edge, and corner-sharing FeHo3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.44 Å. The Fe–Si bond length is 2.54 Å. In the ninth Fe site, Fe is bonded to three Ho, eight Fe, and one Si atom to form a mixture of face, edge, and corner-sharing FeHo3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.41 Å. The Fe–Si bond length is 2.54 Å. In the tenth Fe site, Fe is bonded to three Ho, seven Fe, and two Si atoms to form a mixture of distorted face, edge, and corner-sharing FeHo3Fe7Si2 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.44 Å) Fe–Fe bond lengths. There are one shorter (2.36 Å) and one longer (2.58 Å) Fe–Si bond lengths. In the eleventh Fe site, Fe is bonded to three Ho, eight Fe, and one Si atom to form a mixture of face, edge, and corner-sharing FeHo3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.39 Å. The Fe–Si bond length is 2.57 Å. In the twelfth Fe site, Fe is bonded to three Ho, eight Fe, and one Si atom to form distorted FeHo3Fe8Si cuboctahedra that share corners with fifteen FeHo2Fe8Si2 cuboctahedra, edges with seven FeHo3Fe7Si2 cuboctahedra, and faces with twelve FeHo2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.41 Å. The Fe–Si bond length is 2.48 Å. In the thirteenth Fe site, Fe is bonded to two Ho, eight Fe, and two Si atoms to form a mixture of distorted face, edge, and corner-sharing FeHo2Fe8Si2 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.53 Å) Fe–Si bond lengths. In the fourteenth Fe site, Fe is bonded to two equivalent Ho, eight Fe, and two equivalent Si atoms to form distorted FeHo2Fe8Si2 cuboctahedra that share corners with fourteen FeHo2Fe8Si2 cuboctahedra, edges with six FeHo3Fe7Si2 cuboctahedra, and faces with ten FeHo2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.46 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Ho, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FeHo2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.52 Å. In the sixteenth Fe site, Fe is bonded to two equivalent Ho, eight Fe, and two equivalent Si atoms to form distorted FeHo2Fe8Si2 cuboctahedra that share corners with sixteen FeHo2Fe8Si2 cuboctahedra, edges with six FeHo3Fe8Si cuboctahedra, and faces with ten FeHo3Fe8Si cuboctahedra. Both Fe–Si bond lengths are 2.55 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to two equivalent Ho, eight Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.70 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to one Ho, eleven Fe, and two Si atoms. The Si–Si bond length is 2.49 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to one Ho, twelve Fe, and one Si atom. The Si–Si bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(Fe5Si)2 by Materials Project

HoFe10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of Ho–Fe bond distances ranging from 2.93–3.18 Å. All Ho–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 Ho, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.33–2.91 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 Ho, 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 Ho, eight Fe, and two equivalent Si atoms. All Fe–Fe bond lengths are 2.44 Å. Both Fe–Si bond lengths are 2.61 Å. In the fourth Fe site, Fe is bonded to two equivalent Ho, eight Fe, and two equivalent Si atoms to form distorted FeHo2Fe8Si2 cuboctahedra that share corners with four equivalent SiHo2Fe10 cuboctahedra, corners with ten equivalent FeHo2Fe8Si2 cuboctahedra, edges with two equivalent SiHo2Fe10 cuboctahedra, edges with four equivalent FeHo2Fe8Si2 cuboctahedra, faces with four equivalent SiHo2Fe10 cuboctahedra, and faces with six equivalent FeHo2Fe8Si2 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 Ho and ten Fe atoms to form distorted SiHo2Fe10 cuboctahedra that share corners with six equivalent SiHo2Fe10 cuboctahedra, corners with eight equivalent FeHo2Fe8Si2 cuboctahedra, edges with three equivalent SiHo2Fe10 cuboctahedra, edges with four equivalent FeHo2Fe8Si2 cuboctahedra, a faceface with one SiHo2Fe10 cuboctahedra, and faces with eight equivalent FeHo2Fe8Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2FeSi2 by Materials Project

Ho2FeSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Ho–Si bond distances ranging from 2.87–3.22 Å. In the second Ho3+ site, Ho3+ is bonded to six Si4- atoms to form distorted HoSi6 pentagonal pyramids that share corners with four equivalent HoSi6 pentagonal pyramids, corners with four equivalent FeSi4 tetrahedra, edges with six equivalent HoSi6 pentagonal pyramids, edges with two equivalent FeSi4 tetrahedra, and a faceface with one HoSi6 pentagonal pyramid. There are a spread of Ho–Si bond distances ranging from 2.83–3.15 Å. Fe2+ is bonded to four Si4- atoms to form FeSi4 tetrahedra that share corners with four equivalent HoSi6 pentagonal pyramids, corners with two equivalent FeSi4 tetrahedra, edges with two equivalent HoSi6 pentagonal pyramids, and edges with two equivalent FeSi4 tetrahedra. There are a spread of Fe–Si bond distances ranging from 2.33–2.47 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Ho3+, three equivalent Fe2+, and one Si4- atom. The Si–Si bond length is 2.82 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Ho3+, one Fe2+, and one Si4- atom. The Si–Si bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2(Fe3Si)3 by Materials Project

Ho2(Fe3Si)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to fourteen Fe and four Si atoms. There are a spread of Ho–Fe bond distances ranging from 2.86–3.24 Å. There are two shorter (2.81 Å) and two longer (2.95 Å) Ho–Si bond lengths. In the second Ho site, Ho is bonded in a 6-coordinate geometry to thirteen Fe and five Si atoms. There are a spread of Ho–Fe bond distances ranging from 2.80–3.23 Å. There are one shorter (2.87 Å) and four longer (2.88 Å) Ho–Si bond lengths. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Ho, six Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.61 Å. All Fe–Si bond lengths are 2.40 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Ho, seven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.65 Å. Both Fe–Si bond lengths are 2.38 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three Ho, five Fe, and three Si atoms. The Fe–Fe bond length is 2.48 Å. There are one shorter (2.35 Å) and two longer (2.40 Å) Fe–Si bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three Ho, eight Fe, and one Si atom. There are two shorter (2.39 Å) and one longer (2.54 Å) Fe–Fe bond lengths. The Fe–Si bond length is 2.33 Å. In the fifth Fe site, Fe is bonded in a 9-coordinate geometry to three Ho and six Fe atoms. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three Ho and six Fe atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to three Ho and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4Fe5Si3 by Materials Project

Ho4Fe5Si3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 9-coordinate geometry to five Fe and four equivalent Si atoms. There are four shorter (2.89 Å) and one longer (3.20 Å) Ho–Fe bond lengths. All Ho–Si bond lengths are 2.99 Å. In the second Ho site, Ho is bonded in a 9-coordinate geometry to four equivalent Fe and five Si atoms. All Ho–Fe bond lengths are 2.89 Å. There are four shorter (2.98 Å) and one longer (3.28 Å) Ho–Si bond lengths. In the third Ho site, Ho is bonded in a 9-coordinate geometry to eight Fe and one Si atom. There are four shorter (2.92 Å) and four longer (2.98 Å) Ho–Fe bond lengths. The Ho–Si bond length is 3.25 Å. In the fourth Ho site, Ho is bonded in a 9-coordinate geometry to four equivalent Fe and five Si atoms. All Ho–Fe bond lengths are 2.87 Å. There are four shorter (2.98 Å) and one longer (3.28 Å) Ho–Si bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to four Ho and four Si atoms. There are two shorter (2.32 Å) and two longer (2.34 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 8-coordinate geometry to four Ho, two equivalent Fe, and two equivalent Si atoms. Both Fe–Fe bond lengths are 2.37 Å. Both Fe–Si bond lengths are 2.35 Å. In the third Fe site, Fe is bonded in a 9-coordinate geometry to five Ho and four equivalent Fe atoms. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Ho and four equivalent Fe atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to five Ho and four equivalent Fe atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to five Ho and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗