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DOE OSTI2020

Materials Data on Sm(FeSi)2 by Materials Project

SmFe2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Sm–Si bond lengths are 3.13 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 2.27 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Sm3+, four equivalent Fe+2.50+, and one Si4- atom. The Si–Si bond length is 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmFeSi by Materials Project

SmFeSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm2+ is bonded in a 9-coordinate geometry to four equivalent Fe2+ and five equivalent Si4- atoms. All Sm–Fe bond lengths are 2.94 Å. There are four shorter (3.02 Å) and one longer (3.49 Å) Sm–Si bond lengths. Fe2+ is bonded in a 8-coordinate geometry to four equivalent Sm2+ and four equivalent Si4- atoms. All Fe–Si bond lengths are 2.32 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Sm2+ and four equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Fe31Si3 by Materials Project

Sm4Fe31Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to seventeen Fe and two Si atoms. There are a spread of Sm–Fe bond distances ranging from 2.99–3.26 Å. Both Sm–Si bond lengths are 3.11 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to eighteen Fe and one Si atom. There are a spread of Sm–Fe bond distances ranging from 3.00–3.27 Å. The Sm–Si bond length is 3.12 Å. In the third Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Fe and three Si atoms. There are a spread of Sm–Fe bond distances ranging from 3.00–3.27 Å. There are one shorter (3.18 Å) and two longer (3.21 Å) Sm–Si bond lengths. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Fe and three Si atoms. There are a spread of Sm–Fe bond distances ranging from 3.00–3.26 Å. There are two shorter (3.18 Å) and one longer (3.21 Å) Sm–Si bond lengths. There are thirty-one inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.76 Å. The Fe–Si bond length is 2.63 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.75 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.41–2.75 Å. The Fe–Si bond length is 2.50 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.74 Å. The Fe–Si bond length is 2.51 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, eight Fe, and two Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.75 Å. There are one shorter (2.51 Å) and one longer (2.61 Å) Fe–Si bond lengths. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.76 Å. The Fe–Si bond length is 2.63 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.41–2.75 Å. The Fe–Si bond length is 2.50 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.75 Å. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.76 Å. The Fe–Si bond length is 2.62 Å. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.76 Å. The Fe–Si bond length is 2.62 Å. In the eleventh Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.75 Å. The Fe–Si bond length is 2.51 Å. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, eight Fe, and two Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.75 Å. There are one shorter (2.51 Å) and one longer (2.61 Å) Fe–Si bond lengths. In the thirteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Si atom to form distorted FeSm2Fe9Si cuboctahedra that share corners with four SiSm3Fe9 cuboctahedra, corners with ten FeSm3Fe7Si2 cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with five FeSm3Fe8Si cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.60 Å. The Fe–Si bond length is 2.41 Å. In the fourteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Si atom to form distorted FeSm2Fe9Si cuboctahedra that share a cornercorner with one SiSm3Fe9 cuboctahedra, corners with thirteen FeSm3Fe8Si cuboctahedra, edges with two SiSm3Fe9 cuboctahedra, edges with four FeSm3Fe8Si cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.62 Å. The Fe–Si bond length is 2.42 Å. In the fifteenth Fe site, Fe is bonded to two Sm, eight Fe, and two Si atoms to form distorted FeSm2Fe8Si2 cuboctahedra that share a cornercorner with one SiSm3Fe9 cuboctahedra, corners with thirteen FeSm3Fe7Si2 cuboctahedra, edges with two SiSm3Fe9 cuboctahedra, edges with four FeSm3Fe8Si cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. There are one shorter (2.40 Å) and one longer (2.41 Å) Fe–Si bond lengths. In the sixteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Si atom to form distorted FeSm2Fe9Si cuboctahedra that share corners with two SiSm3Fe9 cuboctahedra, corners with twelve FeSm3Fe8Si cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with five FeSm3Fe8Si cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. The Fe–Si bond length is 2.42 Å. In the seventeenth Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with four SiSm3Fe9 cuboctahedra, corners with ten FeSm3Fe8Si cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with five FeSm3Fe7Si2 cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.60 Å. In the eighteenth Fe site, Fe is bonded to two Sm, nine Fe, and one Si atom to form distorted FeSm2Fe9Si cuboctahedra that share corners with three SiSm3Fe9 cuboctahedra, corners with eleven FeSm3Fe7Si2 cuboctahedra, edges with two SiSm3Fe9 cuboctahedra, edges with four FeSm3Fe8Si cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.61 Å. The Fe–Si bond length is 2.41 Å. In the nineteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.62 Å. In the twentieth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.63 Å. In the twenty-first Fe site, Fe is bonded in a 3-coordinate geometry to one Sm, twelve Fe, and one Si atom. Both Fe–Fe bond lengths are 2.63 Å. The Fe–Si bond length is 2.60 Å. In the twenty-second Fe site, Fe is bonded in a 4-coordinate geometry to one Sm, eleven Fe, and two Si atoms. The Fe–Fe bond length is 2.64 Å. Both Fe–Si bond lengths are 2.59 Å. In the twenty-third Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with two equivalent SiSm3Fe9 cuboctahedra, corners with thirteen FeSm3Fe7Si2 cuboctahedra, edges with two SiSm3Fe9 cuboctahedra, edges with six FeSm3Fe8Si cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. There are one shorter (2.46 Å) and one longer (2.47 Å) Fe–Fe bond lengths. In the twenty-fourth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fifteen FeSm2Fe9Si cuboctahedra, edges with three SiSm3Fe9 cuboctahedra, edges with five FeSm3Fe7Si2 cuboctahedra, faces with three SiSm3Fe9 cuboctahedra, and faces with seven FeSm2Fe9Si cuboctahedra. There are one shorter (2.45 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the twenty-fifth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fifteen FeSm2Fe9Si cuboctahedra, edges with three SiSm3Fe9 cuboctahedra, edges with five FeSm3Fe8Si cuboctahedra, faces with three SiSm3Fe9 cuboctahedra, and faces with seven FeSm2Fe9Si cuboctahedra. There are one shorter (2.46 Å) and one longer (2.47 Å) Fe–Fe bond lengths. In the twenty-sixth Fe site, Fe is bonded to three Sm, eight Fe, and one Si atom to form FeSm3Fe8Si cuboctahedra that share corners with four SiSm3Fe9 cuboctahedra, corners with eleven FeSm2Fe9Si cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with seven FeSm3Fe8Si cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. The Fe–Si bond length is 2.46 Å. In the twenty-seventh Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with three SiSm3Fe9 cuboctahedra, corners with twelve FeSm2Fe9Si cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with seven FeSm3Fe8Si cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Si cuboctahedra. In the twenty-eighth Fe site, Fe is bonded to three Sm, eight Fe, and one Si atom to form distorted FeSm3Fe8Si cuboctahedra that share corners with three SiSm3Fe9 cuboctahedra, corners with twelve FeSm3Fe8Si cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with seven FeSm3Fe7Si2 cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Si cuboctahedra. The Fe–Si bond length is 2.47 Å. In the twenty-ninth Fe site, Fe is bonded to three Sm, eight Fe, and one Si atom to form FeSm3Fe8Si cuboctahedra that share corners with five SiSm3Fe9 cuboctahedra, corners with ten FeSm2Fe9Si cuboctahedra, edges with eight FeSm3Fe7Si2 cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. The Fe–Si bond length is 2.46 Å. In the thirtieth Fe site, Fe is bonded to three Sm, seven Fe, and two Si atoms to form distorted FeSm3Fe7Si2 cuboctahedra that share corners with five SiSm3Fe9 cuboctahedra, corners with ten FeSm2Fe9Si cuboctahedra, edges with eight FeSm3Fe8Si cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. There are one shorter (2.47 Å) and one longer (2.48 Å) Fe–Si bond lengths. In the thirty-first Fe site, Fe is bonded to three Sm, eight Fe, and one Si atom to form distorted FeSm3Fe8Si cuboctahedra that share corners with four SiSm3Fe9 cuboctahedra, corners with eleven FeSm2Fe9Si cuboctahedra, edges with eight FeSm3Fe8Si cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Si cuboctahedra. The Fe–Si bond length is 2.48 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to three Sm and nine Fe atoms to form SiSm3Fe9 cuboctahedra that share corners with two equivalent SiSm3Fe9 cuboctahedra, corners with thirteen FeSm2Fe9Si cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with seven FeSm2Fe9Si cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Si cuboctahedra. In the second Si site, Si is bonded to three Sm and nine Fe atoms to form distorted SiSm3Fe9 cuboctahedra that share corners with two equivalent SiSm3Fe9 cuboctahedra, corners with thirteen FeSm2Fe9Si cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with seven FeSm2Fe9Si cuboctahedra, a faceface with one SiSm3Fe9 cuboctahedra, and faces with nine FeSm2Fe9Si cuboctahedra. In the third Si site, Si is bonded to three Sm and nine Fe atoms to form distorted SiSm3Fe9 cuboctahedra that share corners with fifteen FeSm3Fe8Si cuboctahedra, edges with two SiSm3Fe9 cuboctahedra, edges with six FeSm2Fe9Si cuboctahedra, faces with two SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2FeSi3 by Materials Project

Sm2FeSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded to three equivalent Fe and nine Si atoms to form a mixture of edge and face-sharing SmFe3Si9 cuboctahedra. All Sm–Fe bond lengths are 3.09 Å. There are three shorter (3.09 Å) and six longer (3.17 Å) Sm–Si bond lengths. Fe is bonded in a 3-coordinate geometry to six equivalent Sm and three equivalent Si atoms. All Fe–Si bond lengths are 2.32 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Si atoms. All Si–Si bond lengths are 2.32 Å. In the second Si site, Si is bonded in a 3-coordinate geometry to six equivalent Sm and three equivalent Fe atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Fe15Si2 by Materials Project

Sm2Fe15Si2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to eighteen Fe and one Si atom. There are a spread of Sm–Fe bond distances ranging from 2.99–3.29 Å. The Sm–Si bond length is 3.05 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeSm2Fe8Si2 cuboctahedra. There are four shorter (2.40 Å) and four longer (2.44 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.55 Å. In the second Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing FeSm2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.66 Å. Both Fe–Si bond lengths are 2.73 Å. In the third Fe site, Fe is bonded to three equivalent Sm, eight Fe, and one Si atom to form a mixture of edge, corner, and face-sharing FeSm3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.44 Å. The Fe–Si bond length is 2.56 Å. Si is bonded in a 7-coordinate geometry to one Sm, twelve Fe, and one Si atom. The Si–Si bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmFeSi2 by Materials Project

SmFeSi2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to three equivalent Fe and nine Si atoms. There are two shorter (3.13 Å) and one longer (3.20 Å) Sm–Fe bond lengths. There are a spread of Sm–Si bond distances ranging from 2.92–3.23 Å. Fe is bonded in a 5-coordinate geometry to three equivalent Sm and five Si atoms. There are a spread of Fe–Si bond distances ranging from 2.26–2.35 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sm, one Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.51 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Sm, four equivalent Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Fe15Si2 by Materials Project

Sm2Fe15Si2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 7-coordinate geometry to seventeen Fe and two equivalent Si atoms. There are a spread of Sm–Fe bond distances ranging from 2.99–3.27 Å. Both Sm–Si bond lengths are 3.13 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to fifteen Fe and four equivalent Si atoms. There are a spread of Sm–Fe bond distances ranging from 2.99–3.26 Å. There are two shorter (3.19 Å) and two longer (3.21 Å) Sm–Si bond lengths. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to two Sm, nine Fe, and one Si atom to form distorted FeSm2Fe9Si cuboctahedra that share corners with four equivalent SiSm3Fe9 cuboctahedra, corners with ten FeSm2Fe9Si cuboctahedra, edges with two equivalent SiSm3Fe9 cuboctahedra, edges with four FeSm3Fe9 cuboctahedra, faces with two equivalent SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.62 Å. The Fe–Si bond length is 2.42 Å. In the second Fe site, Fe is bonded to two Sm, eight Fe, and two equivalent Si atoms to form distorted FeSm2Fe8Si2 cuboctahedra that share corners with two equivalent SiSm3Fe9 cuboctahedra, corners with twelve FeSm2Fe9Si cuboctahedra, edges with two equivalent SiSm3Fe9 cuboctahedra, edges with four FeSm3Fe9 cuboctahedra, faces with two equivalent SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. Both Fe–Si bond lengths are 2.41 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.77 Å. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to one Sm, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.65–2.78 Å. Both Fe–Si bond lengths are 2.60 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.49–2.64 Å. The Fe–Si bond length is 2.63 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.49–2.62 Å. The Fe–Si bond length is 2.52 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.65 Å. There are one shorter (2.52 Å) and one longer (2.61 Å) Fe–Si bond lengths. In the eighth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fifteen FeSm2Fe9Si cuboctahedra, edges with four FeSm2Fe9Si cuboctahedra, edges with four equivalent SiSm3Fe9 cuboctahedra, faces with four equivalent SiSm3Fe9 cuboctahedra, and faces with six FeSm2Fe9Si cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å. In the ninth Fe site, Fe is bonded to three Sm, eight Fe, and one Si atom to form FeSm3Fe8Si cuboctahedra that share corners with five equivalent SiSm3Fe9 cuboctahedra, corners with ten FeSm2Fe9Si cuboctahedra, an edgeedge with one SiSm3Fe9 cuboctahedra, edges with seven FeSm2Fe9Si cuboctahedra, faces with two equivalent SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. The Fe–Si bond length is 2.46 Å. In the tenth Fe site, Fe is bonded to three Sm, seven Fe, and two equivalent Si atoms to form distorted FeSm3Fe7Si2 cuboctahedra that share corners with six equivalent SiSm3Fe9 cuboctahedra, corners with nine FeSm2Fe9Si cuboctahedra, edges with eight FeSm2Fe9Si cuboctahedra, faces with two equivalent SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra. Both Fe–Si bond lengths are 2.48 Å. Si is bonded to three Sm and nine Fe atoms to form distorted SiSm3Fe9 cuboctahedra that share corners with two equivalent SiSm3Fe9 cuboctahedra, corners with thirteen FeSm2Fe9Si cuboctahedra, edges with two equivalent SiSm3Fe9 cuboctahedra, edges with six FeSm2Fe9Si cuboctahedra, faces with two equivalent SiSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Si cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(Fe5Si)2 by Materials Project

Sm(Fe5Si)2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of Sm–Fe bond distances ranging from 2.99–3.19 Å. All Sm–Si bond lengths are 3.15 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one Sm, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.33–2.94 Å. Both Fe–Si bond lengths are 2.55 Å. In the second Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with four equivalent SiSm2Fe8Si2 cuboctahedra, corners with fourteen FeSm2Fe10 cuboctahedra, edges with four equivalent FeSm2Fe8Si2 cuboctahedra, edges with four equivalent SiSm2Fe8Si2 cuboctahedra, faces with four equivalent SiSm2Fe8Si2 cuboctahedra, and faces with ten FeSm2Fe10 cuboctahedra. There are two shorter (2.40 Å) and four longer (2.41 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Si atoms to form distorted FeSm2Fe8Si2 cuboctahedra that share corners with four equivalent SiSm2Fe8Si2 cuboctahedra, corners with fourteen FeSm2Fe10 cuboctahedra, edges with two equivalent SiSm2Fe8Si2 cuboctahedra, edges with five FeSm2Fe10 cuboctahedra, faces with four equivalent SiSm2Fe8Si2 cuboctahedra, and faces with eleven FeSm2Fe10 cuboctahedra. There are one shorter (2.65 Å) and one longer (2.66 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.40 Å. Si is bonded to two equivalent Sm, eight Fe, and two equivalent Si atoms to form distorted SiSm2Fe8Si2 cuboctahedra that share corners with six equivalent SiSm2Fe8Si2 cuboctahedra, corners with twelve FeSm2Fe10 cuboctahedra, edges with eight FeSm2Fe10 cuboctahedra, faces with two equivalent SiSm2Fe8Si2 cuboctahedra, and faces with twelve FeSm2Fe10 cuboctahedra. Both Si–Si bond lengths are 2.40 Å.

36 MATERIALS SCIENCE↗