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DOE OSTI2020

Materials Data on NdFeSi by Materials Project

NdFeSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd2+ is bonded in a 9-coordinate geometry to four equivalent Fe2+ and five equivalent Si4- atoms. All Nd–Fe bond lengths are 2.99 Å. There are four shorter (3.06 Å) and one longer (3.67 Å) Nd–Si bond lengths. Fe2+ is bonded in a 8-coordinate geometry to four equivalent Nd2+ and four equivalent Si4- atoms. All Fe–Si bond lengths are 2.33 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Nd2+ and four equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(FeSi)2 by Materials Project

NdFe2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Nd–Si bond lengths are 3.16 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 2.28 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Nd3+, four equivalent Fe+2.50+, and one Si4- atom. The Si–Si bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdFeSi2 by Materials Project

NdFeSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 4-coordinate geometry to four equivalent Fe and ten Si atoms. There are two shorter (3.15 Å) and two longer (3.16 Å) Nd–Fe bond lengths. There are a spread of Nd–Si bond distances ranging from 3.10–3.20 Å. Fe is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Si atoms. There are two shorter (2.26 Å) and two longer (2.30 Å) Fe–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Nd, four equivalent Fe, and one Si atom. The Si–Si bond length is 2.55 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three Si atoms. Both Si–Si bond lengths are 2.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6Fe13Si by Materials Project

Nd6Fe13Si is Hexagonal Laves-derived structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Si atoms. There are a spread of Nd–Fe bond distances ranging from 2.97–3.30 Å. Both Nd–Si bond lengths are 3.30 Å. In the second Nd site, Nd is bonded in a 1-coordinate geometry to twelve Fe and one Si atom. There are a spread of Nd–Fe bond distances ranging from 3.06–3.25 Å. The Nd–Si bond length is 3.24 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of face and corner-sharing FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.65 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.76 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.54 Å. In the fourth Fe site, Fe is bonded to five Nd and seven Fe atoms to form a mixture of distorted face and corner-sharing FeNd5Fe7 cuboctahedra. The Fe–Fe bond length is 2.57 Å. Si is bonded in a distorted q6 geometry to ten Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Fe14Si3 by Materials Project

Nd2Fe14Si3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to seventeen Fe and two Si atoms. There are a spread of Nd–Fe bond distances ranging from 2.98–3.29 Å. There are one shorter (3.09 Å) and one longer (3.37 Å) Nd–Si bond lengths. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing FeNd2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.71 Å. Both Fe–Si bond lengths are 2.64 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.68 Å. There are a spread of Fe–Si bond distances ranging from 2.42–2.94 Å. In the third Fe site, Fe is bonded to three equivalent Nd, eight Fe, and one Si atom to form FeNd3Fe8Si cuboctahedra that share corners with fourteen FeNd2Fe8Si2 cuboctahedra, edges with seven FeNd3Fe8Si cuboctahedra, and faces with thirteen FeNd2Fe8Si2 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.46 Å) Fe–Fe bond lengths. The Fe–Si bond length is 2.51 Å. In the fourth Fe site, Fe is bonded to three equivalent Nd, seven Fe, and two Si atoms to form a mixture of distorted edge, face, and corner-sharing FeNd3Fe7Si2 cuboctahedra. There are one shorter (2.44 Å) and one longer (2.56 Å) Fe–Fe bond lengths. There are one shorter (2.39 Å) and one longer (2.61 Å) Fe–Si bond lengths. In the fifth Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form distorted FeNd2Fe8Si2 cuboctahedra that share corners with fourteen FeNd2Fe8Si2 cuboctahedra, edges with eight FeNd3Fe8Si cuboctahedra, and faces with ten FeNd2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.49 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to one Nd, eleven Fe, and two Si atoms. There are one shorter (2.50 Å) and one longer (2.79 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 12-coordinate geometry to two equivalent Nd, eight Fe, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4Fe29Si5 by Materials Project

Nd4Fe29Si5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to eighteen Fe and one Si atom. There are a spread of Nd–Fe bond distances ranging from 3.01–3.33 Å. The Nd–Si bond length is 3.08 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to seventeen Fe and two Si atoms. There are a spread of Nd–Fe bond distances ranging from 3.00–3.31 Å. There are one shorter (3.10 Å) and one longer (3.34 Å) Nd–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 Nd, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.70 Å. There are a spread of Fe–Si bond distances ranging from 2.42–2.85 Å. In the second Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.70 Å. Both Fe–Si bond lengths are 2.74 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Nd, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.69 Å. There are a spread of Fe–Si bond distances ranging from 2.42–2.85 Å. In the fourth Fe site, Fe is bonded to two Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.70 Å. There are one shorter (2.74 Å) and one longer (2.75 Å) Fe–Si bond lengths. In the fifth Fe site, Fe is bonded to two Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.69 Å. Both Fe–Si bond lengths are 2.72 Å. In the sixth Fe site, Fe is bonded to two Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.71 Å. There are one shorter (2.68 Å) and one longer (2.69 Å) Fe–Si bond lengths. In the seventh Fe site, Fe is bonded to three Nd, eight Fe, and one Si atom to form a mixture of edge, corner, and face-sharing FeNd3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.50 Å. The Fe–Si bond length is 2.57 Å. In the eighth Fe site, Fe is bonded to three Nd, seven Fe, and two Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.54 Å. There are one shorter (2.41 Å) and one longer (2.60 Å) Fe–Si bond lengths. In the ninth Fe site, Fe is bonded to three Nd, seven Fe, and two Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd3Fe7Si2 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.48 Å) Fe–Fe bond lengths. There are one shorter (2.40 Å) and one longer (2.61 Å) Fe–Si bond lengths. In the tenth Fe site, Fe is bonded to three Nd, eight Fe, and one Si atom to form a mixture of edge, corner, and face-sharing FeNd3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.45 Å. The Fe–Si bond length is 2.56 Å. In the eleventh Fe site, Fe is bonded to three Nd, eight Fe, and one Si atom to form a mixture of distorted edge, corner, and face-sharing FeNd3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.43 Å. The Fe–Si bond length is 2.50 Å. In the twelfth Fe site, Fe is bonded to three Nd, eight Fe, and one Si atom to form a mixture of edge, corner, and face-sharing FeNd3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.42 Å. The Fe–Si bond length is 2.59 Å. In the thirteenth Fe site, Fe is bonded to two Nd, eight Fe, and two Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.57 Å) Fe–Si bond lengths. In the fourteenth Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.51 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.57 Å. In the sixteenth Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.59 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to two equivalent Nd, eight Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.73 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to one Nd, twelve Fe, and one Si atom. The Si–Si bond length is 2.54 Å. In the third Si site, Si is bonded in a 11-coordinate geometry to one Nd, eleven Fe, and two Si atoms. The Si–Si bond length is 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2FeSi3 by Materials Project

Nd2FeSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded to three equivalent Fe and nine Si atoms to form a mixture of face and edge-sharing NdFe3Si9 cuboctahedra. All Nd–Fe bond lengths are 3.13 Å. There are three shorter (3.13 Å) and six longer (3.20 Å) Nd–Si bond lengths. Fe is bonded in a 3-coordinate geometry to six equivalent Nd and three equivalent Si atoms. All Fe–Si bond lengths are 2.33 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Si atoms. All Si–Si bond lengths are 2.33 Å. In the second Si site, Si is bonded in a 3-coordinate geometry to six equivalent Nd and three equivalent Fe atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Fe15Si2 by Materials Project

Nd2Fe15Si2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to eighteen Fe and one Si atom. There are a spread of Nd–Fe bond distances ranging from 3.03–3.32 Å. The Nd–Si bond length is 3.08 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing FeNd2Fe8Si2 cuboctahedra. There are four shorter (2.42 Å) and four longer (2.45 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.57 Å. In the second Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing FeNd2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.70 Å. Both Fe–Si bond lengths are 2.73 Å. In the third Fe site, Fe is bonded to three equivalent Nd, eight Fe, and one Si atom to form a mixture of edge, face, and corner-sharing FeNd3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.47 Å. The Fe–Si bond length is 2.57 Å. Si is bonded in a 7-coordinate geometry to one Nd, twelve Fe, and one Si atom. The Si–Si bond length is 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(Fe5Si)2 by Materials Project

NdFe10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of Nd–Fe bond distances ranging from 2.98–3.20 Å. All Nd–Si bond lengths are 3.13 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one Nd, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.33–2.90 Å. Both Fe–Si bond lengths are 2.57 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one Nd, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.64 Å. Both Fe–Si bond lengths are 2.49 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, eight Fe, and two equivalent Si atoms. All Fe–Fe bond lengths are 2.44 Å. Both Fe–Si bond lengths are 2.73 Å. In the fourth Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form distorted FeNd2Fe8Si2 cuboctahedra that share corners with four equivalent SiNd2Fe10 cuboctahedra, corners with ten equivalent FeNd2Fe8Si2 cuboctahedra, edges with two equivalent SiNd2Fe10 cuboctahedra, edges with four equivalent FeNd2Fe8Si2 cuboctahedra, faces with four equivalent SiNd2Fe10 cuboctahedra, and faces with six equivalent FeNd2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.36 Å. Both Fe–Si bond lengths are 2.41 Å. Si is bonded to two equivalent Nd and ten Fe atoms to form SiNd2Fe10 cuboctahedra that share corners with six equivalent SiNd2Fe10 cuboctahedra, corners with eight equivalent FeNd2Fe8Si2 cuboctahedra, edges with three equivalent SiNd2Fe10 cuboctahedra, edges with four equivalent FeNd2Fe8Si2 cuboctahedra, a faceface with one SiNd2Fe10 cuboctahedra, and faces with eight equivalent FeNd2Fe8Si2 cuboctahedra.

36 MATERIALS SCIENCE↗