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DOE OSTI2020

Materials Data on Er3FeSi3 by Materials Project

Er3FeSi3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Si4- atoms to form distorted ErSi6 pentagonal pyramids that share corners with four equivalent ErSi6 pentagonal pyramids, corners with two equivalent FeSi4 tetrahedra, edges with two equivalent ErSi6 pentagonal pyramids, and edges with two equivalent FeSi4 tetrahedra. There are a spread of Er–Si bond distances ranging from 2.83–3.13 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.86–3.23 Å. In the third Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.91–3.07 Å. Fe3+ is bonded to four Si4- atoms to form FeSi4 tetrahedra that share corners with two equivalent ErSi6 pentagonal pyramids, corners with two equivalent FeSi4 tetrahedra, edges with two equivalent ErSi6 pentagonal pyramids, and edges with two equivalent FeSi4 tetrahedra. There are three shorter (2.33 Å) and one longer (2.46 Å) Fe–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Er3+, three equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.80 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Er3+ and two Si4- atoms. There are one shorter (2.50 Å) and one longer (2.52 Å) Si–Si bond lengths. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Er3+, one Fe3+, and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2FeSi2 by Materials Project

Er2FeSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Si4- atoms to form distorted ErSi6 pentagonal pyramids that share corners with four equivalent ErSi6 pentagonal pyramids, corners with four equivalent FeSi4 tetrahedra, edges with six equivalent ErSi6 pentagonal pyramids, edges with two equivalent FeSi4 tetrahedra, and a faceface with one ErSi6 pentagonal pyramid. There are a spread of Er–Si bond distances ranging from 2.83–3.14 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Er–Si bond distances ranging from 2.86–3.23 Å. Fe2+ is bonded to four Si4- atoms to form FeSi4 tetrahedra that share corners with four equivalent ErSi6 pentagonal pyramids, corners with two equivalent FeSi4 tetrahedra, edges with two equivalent ErSi6 pentagonal pyramids, and edges with two equivalent FeSi4 tetrahedra. There are a spread of Fe–Si bond distances ranging from 2.32–2.46 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Er3+, one Fe2+, and one Si4- atom. The Si–Si bond length is 2.51 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Er3+, three equivalent Fe2+, and one Si4- atom. The Si–Si bond length is 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(FeSi)2 by Materials Project

ErFe2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Er–Si bond lengths are 3.06 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 Er3+, four equivalent Fe+2.50+, and one Si4- atom. The Si–Si bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Fe3Si5 by Materials Project

Er2Fe3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Er3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Er–Si bond distances ranging from 2.72–3.03 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 corner, edge, and face-sharing FeSi6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Si bond distances ranging from 2.34–2.40 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 (2.32 Å) and two longer (2.57 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 10-coordinate geometry to four equivalent Er3+ 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 Er3+, three Fe2+, and four Si+2.40- atoms. There are two shorter (2.47 Å) and two longer (2.71 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 Er3+, four Fe2+, and two equivalent Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4Fe29Si5 by Materials Project

Er4Fe29Si5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to seventeen Fe and two Si atoms. There are a spread of Er–Fe bond distances ranging from 2.87–3.26 Å. There are one shorter (3.05 Å) and one longer (3.30 Å) Er–Si bond lengths. In the second Er site, Er is bonded in a 10-coordinate geometry to eighteen Fe and one Si atom. There are a spread of Er–Fe bond distances ranging from 2.88–3.29 Å. The Er–Si bond length is 3.04 Å. There are sixteen inequivalent Fe sites. In the first Fe site, Fe is bonded to three Er, seven Fe, and two Si atoms to form distorted FeEr3Fe7Si2 cuboctahedra that share corners with sixteen FeEr2Fe8Si2 cuboctahedra, edges with seven FeEr3Fe8Si cuboctahedra, and faces with twelve FeEr3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.55 Å. There are one shorter (2.36 Å) and one longer (2.59 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded to three Er, eight Fe, and one Si atom to form FeEr3Fe8Si cuboctahedra that share corners with sixteen FeEr3Fe7Si2 cuboctahedra, edges with nine FeEr2Fe8Si2 cuboctahedra, and faces with ten FeEr2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.56 Å. The Fe–Si bond length is 2.54 Å. In the third Fe site, Fe is bonded to three Er, eight Fe, and one Si atom to form FeEr3Fe8Si cuboctahedra that share corners with sixteen FeEr2Fe8Si2 cuboctahedra, edges with eight FeEr3Fe7Si2 cuboctahedra, and faces with eleven FeEr3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.56 Å. The Fe–Si bond length is 2.54 Å. In the fourth Fe site, Fe is bonded to three Er, seven Fe, and two Si atoms to form distorted FeEr3Fe7Si2 cuboctahedra that share corners with sixteen FeEr3Fe7Si2 cuboctahedra, edges with eight FeEr2Fe8Si2 cuboctahedra, and faces with eleven FeEr3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.56 Å. There are one shorter (2.36 Å) and one longer (2.58 Å) Fe–Si bond lengths. In the fifth Fe site, Fe is bonded to three Er, eight Fe, and one Si atom to form FeEr3Fe8Si cuboctahedra that share corners with fourteen FeEr2Fe8Si2 cuboctahedra, edges with eight FeEr2Fe8Si2 cuboctahedra, and faces with eleven FeEr3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.58 Å. The Fe–Si bond length is 2.56 Å. In the sixth Fe site, Fe is bonded to three Er, eight Fe, and one Si atom to form distorted FeEr3Fe8Si cuboctahedra that share corners with fifteen FeEr2Fe8Si2 cuboctahedra, edges with seven FeEr3Fe7Si2 cuboctahedra, and faces with twelve FeEr3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.58 Å. The Fe–Si bond length is 2.48 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.52 Å. There are a spread of Fe–Si bond distances ranging from 2.42–2.95 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.51 Å. There are one shorter (2.81 Å) and one longer (2.82 Å) Fe–Si bond lengths. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to two Er, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.51 Å. There are one shorter (2.81 Å) and one longer (2.82 Å) Fe–Si bond lengths. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to two Er, seven Fe, and three Si atoms. There are one shorter (2.44 Å) and one longer (2.52 Å) Fe–Fe bond lengths. There are a spread of Fe–Si bond distances ranging from 2.41–2.95 Å. In the eleventh Fe site, Fe is bonded to two Er, eight Fe, and two equivalent Si atoms to form distorted FeEr2Fe8Si2 cuboctahedra that share corners with twelve FeEr2Fe8Si2 cuboctahedra, edges with five FeEr3Fe8Si cuboctahedra, and faces with twelve FeEr3Fe7Si2 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.43 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.74 Å. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two Er, eight Fe, and two equivalent Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Fe–Fe bond lengths. There are one shorter (2.77 Å) and one longer (2.78 Å) Fe–Si bond lengths. In the thirteenth Fe site, Fe is bonded to two Er, eight Fe, and two Si atoms to form distorted FeEr2Fe8Si2 cuboctahedra that share corners with fourteen FeEr2Fe8Si2 cuboctahedra, edges with seven FeEr3Fe7Si2 cuboctahedra, and faces with ten FeEr2Fe8Si2 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.53 Å) Fe–Si bond lengths. In the fourteenth Fe site, Fe is bonded to two equivalent Er, eight Fe, and two equivalent Si atoms to form distorted FeEr2Fe8Si2 cuboctahedra that share corners with fourteen FeEr3Fe8Si cuboctahedra, edges with six FeEr3Fe7Si2 cuboctahedra, and faces with ten FeEr3Fe7Si2 cuboctahedra. Both Fe–Si bond lengths are 2.47 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Er, eight Fe, and two equivalent Si atoms to form distorted FeEr2Fe8Si2 cuboctahedra that share corners with fourteen FeEr2Fe8Si2 cuboctahedra, edges with eight FeEr3Fe8Si cuboctahedra, and faces with ten FeEr2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.52 Å. In the sixteenth Fe site, Fe is bonded to two equivalent Er, eight Fe, and two equivalent Si atoms to form distorted FeEr2Fe8Si2 cuboctahedra that share corners with sixteen FeEr3Fe7Si2 cuboctahedra, edges with six FeEr3Fe8Si cuboctahedra, and faces with ten FeEr3Fe8Si cuboctahedra. Both Fe–Si bond lengths are 2.54 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to two equivalent Er, eight Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.68 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to one Er, 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 Er, twelve Fe, and one Si atom. The Si–Si bond length is 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(Fe5Si)2 by Materials Project

ErFe10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of Er–Fe bond distances ranging from 2.93–3.17 Å. All Er–Si bond lengths are 3.07 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one Er, 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 Er, 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 2.53 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, eight Fe, and two equivalent Si atoms. All Fe–Fe bond lengths are 2.42 Å. Both Fe–Si bond lengths are 2.60 Å. In the fourth Fe site, Fe is bonded to two equivalent Er, eight Fe, and two equivalent Si atoms to form distorted FeEr2Fe8Si2 cuboctahedra that share corners with four equivalent SiEr2Fe10 cuboctahedra, corners with ten equivalent FeEr2Fe8Si2 cuboctahedra, edges with two equivalent SiEr2Fe10 cuboctahedra, edges with four equivalent FeEr2Fe8Si2 cuboctahedra, faces with four equivalent SiEr2Fe10 cuboctahedra, and faces with six equivalent FeEr2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.37 Å. Both Fe–Si bond lengths are 2.39 Å. Si is bonded to two equivalent Er and ten Fe atoms to form distorted SiEr2Fe10 cuboctahedra that share corners with six equivalent SiEr2Fe10 cuboctahedra, corners with eight equivalent FeEr2Fe8Si2 cuboctahedra, edges with three equivalent SiEr2Fe10 cuboctahedra, edges with four equivalent FeEr2Fe8Si2 cuboctahedra, a faceface with one SiEr2Fe10 cuboctahedra, and faces with eight equivalent FeEr2Fe8Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Fe14Si3 by Materials Project

Er2Fe14Si3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.86–3.24 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to fourteen Fe and six equivalent Si atoms. There are a spread of Er–Fe bond distances ranging from 2.90–3.07 Å. All Er–Si bond lengths are 3.15 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to one Er, ten Fe, and three equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.29–2.80 Å. All Fe–Si bond lengths are 2.56 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Er, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.50–2.59 Å. Both Fe–Si bond lengths are 2.43 Å. In the third Fe site, Fe is bonded to three Er, seven Fe, and two equivalent Si atoms to form distorted FeEr3Fe7Si2 cuboctahedra that share corners with five equivalent SiEr2Fe10 cuboctahedra, corners with ten equivalent FeEr3Fe7Si2 cuboctahedra, edges with three equivalent SiEr2Fe10 cuboctahedra, edges with five equivalent FeEr3Fe7Si2 cuboctahedra, faces with two equivalent SiEr2Fe10 cuboctahedra, and faces with eight equivalent FeEr3Fe7Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.43 Å. Both Fe–Si bond lengths are 2.39 Å. Si is bonded to two equivalent Er and ten Fe atoms to form distorted SiEr2Fe10 cuboctahedra that share corners with four equivalent SiEr2Fe10 cuboctahedra, corners with ten equivalent FeEr3Fe7Si2 cuboctahedra, edges with six equivalent FeEr3Fe7Si2 cuboctahedra, faces with four equivalent FeEr3Fe7Si2 cuboctahedra, and faces with six equivalent SiEr2Fe10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Fe4Si9 by Materials Project

Er2Fe4Si9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to three equivalent Fe and eight Si atoms. All Er–Fe bond lengths are 3.18 Å. There are a spread of Er–Si bond distances ranging from 2.85–3.16 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 Er 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 Er, four equivalent Fe, and six Si atoms. There are three shorter (2.50 Å) and three longer (2.66 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 4-coordinate geometry to one Er, four equivalent Fe, and six Si atoms. There are three shorter (2.65 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 Er, three equivalent Fe, and four Si atoms. The Si–Si bond length is 2.41 Å. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three equivalent Er, 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↗