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DOE OSTI2020

Materials Data on Sm11(In3Ge2)2 by Materials Project

Sm11Ge4In6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to eight In and one Ge atom. All Sm–In bond lengths are 3.46 Å. The Sm–Ge bond length is 3.55 Å. In the second Sm site, Sm is bonded to four equivalent In and three Ge atoms to form a mixture of distorted edge, face, and corner-sharing SmIn4Ge3 pentagonal bipyramids. There are two shorter (3.43 Å) and two longer (3.51 Å) Sm–In bond lengths. There are a spread of Sm–Ge bond distances ranging from 3.12–3.29 Å. In the third Sm site, Sm is bonded in a 5-coordinate geometry to four In and three Ge atoms. There are two shorter (3.17 Å) and two longer (3.40 Å) Sm–In bond lengths. There are two shorter (3.06 Å) and one longer (3.09 Å) Sm–Ge bond lengths. In the fourth Sm site, Sm is bonded in a 7-coordinate geometry to three In and four Ge atoms. There are one shorter (3.39 Å) and two longer (3.51 Å) Sm–In bond lengths. There are two shorter (2.89 Å) and two longer (3.45 Å) Sm–Ge bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Sm and two In atoms. There are one shorter (2.98 Å) and one longer (3.11 Å) In–In bond lengths. In the second In site, In is bonded in a 11-coordinate geometry to seven Sm and four In atoms. Both In–In bond lengths are 3.04 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight Sm atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Sm atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGe3Rh5 by Materials Project

SmRh5Ge3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to six Rh and six Ge atoms. There are a spread of Sm–Rh bond distances ranging from 3.16–3.23 Å. There are a spread of Sm–Ge bond distances ranging from 3.13–3.16 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to six Rh and six Ge atoms. There are a spread of Sm–Rh bond distances ranging from 3.10–3.29 Å. There are four shorter (3.10 Å) and two longer (3.23 Å) Sm–Ge bond lengths. There are ten inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.46–2.60 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.54 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.47–2.55 Å. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.60 Å. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.52 Å. In the sixth Rh site, Rh is bonded in a 2-coordinate geometry to two equivalent Sm, six Rh, and two Ge atoms. There are two shorter (2.74 Å) and four longer (2.85 Å) Rh–Rh bond lengths. Both Rh–Ge bond lengths are 2.47 Å. In the seventh Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.46–2.54 Å. In the eighth Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Rh and four Ge atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Rh–Ge bond lengths. In the ninth Rh site, Rh is bonded in a 3-coordinate geometry to three equivalent Ge atoms. There are one shorter (2.43 Å) and two longer (2.61 Å) Rh–Ge bond lengths. In the tenth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.48–2.55 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sm and seven Rh atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Sm and six Rh atoms. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Sm and six Rh atoms. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Sm and six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Sm7Ge10 by Materials Project

Li8Sm7Ge10 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to three Sm and four Ge atoms to form distorted LiSm3Ge4 tetrahedra that share corners with five equivalent LiSm3Ge4 tetrahedra, edges with two equivalent SmGe6 octahedra, edges with six LiSm3Ge4 tetrahedra, and faces with four LiSm3Ge4 tetrahedra. There are two shorter (3.11 Å) and one longer (3.18 Å) Li–Sm bond lengths. There are a spread of Li–Ge bond distances ranging from 2.62–2.71 Å. In the second Li site, Li is bonded to three Sm and four Ge atoms to form distorted LiSm3Ge4 tetrahedra that share a cornercorner with one SmGe6 octahedra, corners with four equivalent LiSm3Ge4 tetrahedra, edges with six LiSm3Ge4 tetrahedra, and faces with four LiSm3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (3.13 Å) and one longer (3.16 Å) Li–Sm bond lengths. There are a spread of Li–Ge bond distances ranging from 2.53–2.68 Å. There are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to six Li and six Ge atoms. There are four shorter (3.09 Å) and two longer (3.18 Å) Sm–Ge bond lengths. In the second Sm site, Sm is bonded in a 5-coordinate geometry to nine Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.08–3.33 Å. In the third Sm site, Sm is bonded in a 12-coordinate geometry to six Li and six Ge atoms. There are four shorter (3.17 Å) and two longer (3.20 Å) Sm–Ge bond lengths. In the fourth Sm site, Sm is bonded to six Ge atoms to form SmGe6 octahedra that share corners with four equivalent LiSm3Ge4 tetrahedra, edges with two equivalent SmGe6 octahedra, and edges with eight equivalent LiSm3Ge4 tetrahedra. There are four shorter (3.06 Å) and two longer (3.12 Å) Sm–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Li and three Sm atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six Li and three Sm atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li, six Sm, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Sm, and two equivalent Ge atoms. There are one shorter (2.49 Å) and one longer (2.53 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmTh by Materials Project

ThSm crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six Sm atoms to form ThSm6Th6 cuboctahedra that share corners with twelve ThSm6Th6 cuboctahedra, edges with twelve ThSm6Th6 cuboctahedra, edges with twelve SmSm6Th6 cuboctahedra, faces with six equivalent ThSm6Th6 cuboctahedra, and faces with twelve SmSm6Th6 cuboctahedra. All Th–Th bond lengths are 3.57 Å. All Th–Sm bond lengths are 3.61 Å. In the second Th site, Th is bonded to ten equivalent Th and six Sm atoms to form ThSm6Th10 cuboctahedra that share corners with ten SmSm6Th6 cuboctahedra, corners with twelve ThSm6Th6 cuboctahedra, edges with eight SmSm6Th6 cuboctahedra, edges with sixteen ThSm6Th6 cuboctahedra, faces with sixteen equivalent ThSm6Th10 cuboctahedra, and faces with eighteen SmSm6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.57–7.15 Å. All Th–Sm bond lengths are 3.61 Å. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded to six equivalent Th and six equivalent Sm atoms to form SmSm6Th6 cuboctahedra that share corners with twelve SmSm6Th6 cuboctahedra, edges with twelve equivalent ThSm6Th6 cuboctahedra, edges with twelve SmSm6Th6 cuboctahedra, faces with six equivalent SmSm6Th6 cuboctahedra, and faces with twelve equivalent ThSm6Th6 cuboctahedra. All Sm–Sm bond lengths are 3.57 Å. In the second Sm site, Sm is bonded to six Th and six equivalent Sm atoms to form SmSm6Th6 cuboctahedra that share corners with five equivalent ThSm6Th10 cuboctahedra, corners with twelve SmSm6Th6 cuboctahedra, edges with ten ThSm6Th6 cuboctahedra, edges with twelve SmSm6Th6 cuboctahedra, faces with six equivalent SmSm6Th6 cuboctahedra, and faces with fifteen ThSm6Th6 cuboctahedra. All Sm–Th bond lengths are 3.61 Å. All Sm–Sm bond lengths are 3.57 Å. In the third Sm site, Sm is bonded to six Th and six equivalent Sm atoms to form SmSm6Th6 cuboctahedra that share corners with five equivalent ThSm6Th10 cuboctahedra, corners with twelve SmSm6Th6 cuboctahedra, edges with ten ThSm6Th6 cuboctahedra, edges with twelve SmSm6Th6 cuboctahedra, faces with six equivalent SmSm6Th6 cuboctahedra, and faces with fifteen ThSm6Th6 cuboctahedra. All Sm–Sm bond lengths are 3.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Sm6Al6Si30N54O7 by Materials Project

Sr10Sm6Si30Al6O7N54 is Chalcostibite-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to seven N and one O atom. There are a spread of Sr–N bond distances ranging from 2.53–2.92 Å. The Sr–O bond length is 2.77 Å. In the second Sr site, Sr is bonded in a 2-coordinate geometry to seven N and two O atoms. There are a spread of Sr–N bond distances ranging from 2.65–3.28 Å. There are one shorter (2.47 Å) and one longer (2.82 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded in a 12-coordinate geometry to twelve N atoms. There are a spread of Sr–N bond distances ranging from 2.74–3.21 Å. In the fourth Sr site, Sr is bonded in a rectangular see-saw-like geometry to four N atoms. There are two shorter (2.58 Å) and two longer (2.76 Å) Sr–N bond lengths. In the fifth Sr site, Sr is bonded in a 9-coordinate geometry to eight N and one O atom. There are a spread of Sr–N bond distances ranging from 2.63–3.23 Å. The Sr–O bond length is 2.76 Å. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded to three N and three O atoms to form distorted SmN3O3 pentagonal pyramids that share corners with nine SiN4 tetrahedra. There are two shorter (2.42 Å) and one longer (2.45 Å) Sm–N bond lengths. There are two shorter (2.46 Å) and one longer (2.54 Å) Sm–O bond lengths. In the second Sm site, Sm is bonded in a 8-coordinate geometry to five N and three O atoms. There are a spread of Sm–N bond distances ranging from 2.48–2.92 Å. There are one shorter (2.42 Å) and two longer (2.54 Å) Sm–O bond lengths. In the third Sm site, Sm is bonded in a distorted hexagonal planar geometry to six N atoms. There are a spread of Sm–N bond distances ranging from 2.30–2.87 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.85–1.89 Å. In the second Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with three AlN4 tetrahedra and corners with four SiN4 tetrahedra. There is two shorter (1.85 Å) and one longer (1.88 Å) Al–N bond length. The Al–O bond length is 1.83 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.79 Å. In the second Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two equivalent SmN3O3 pentagonal pyramids and corners with three SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.68 Å. In the third Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.81 Å. In the fourth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.80 Å. In the fifth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.79 Å. In the sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one SmN3O3 pentagonal pyramid, a cornercorner with one AlN4 tetrahedra, and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.79 Å. In the seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one SmN3O3 pentagonal pyramid, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.78 Å. In the eighth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one SmN3O3 pentagonal pyramid and corners with six SiN4 tetrahedra. All Si–N bond lengths are 1.74 Å. The Si–O bond length is 1.64 Å. There are sixteen inequivalent N sites. In the first N site, N is bonded in a 2-coordinate geometry to two equivalent Sr, one Sm, and two Si atoms. In the second N site, N is bonded in a distorted trigonal planar geometry to two Sr, two Al, and one Si atom. In the third N site, N is bonded in a distorted bent 120 degrees geometry to one Sr, two Sm, and two Si atoms. In the fourth N site, N is bonded in a 5-coordinate geometry to one Sr, two Sm, and two equivalent Si atoms. In the fifth N site, N is bonded in a 3-coordinate geometry to one Sr, one Al, and two Si atoms. In the sixth N site, N is bonded in a distorted trigonal planar geometry to two Sr, one Al, and two equivalent Si atoms. In the seventh N site, N is bonded in a 2-coordinate geometry to one Sr and two equivalent Si atoms. In the eighth N site, N is bonded to one Sr and three Si atoms to form corner-sharing NSrSi3 tetrahedra. In the ninth N site, N is bonded in a 5-coordinate geometry to two Sr, one Sm, and two Si atoms. In the tenth N site, N is bonded in a 3-coordinate geometry to two Sr, one Al, and two Si atoms. In the eleventh N site, N is bonded in a distorted trigonal planar geometry to one Sm and two Si atoms. In the twelfth N site, N is bonded in a trigonal planar geometry to one Sr and three Si atoms. In the thirteenth N site, N is bonded in a 2-coordinate geometry to two Sr, one Sm, and two Si atoms. In the fourteenth N site, N is bonded in a distorted trigonal planar geometry to two Sr and three Si atoms. In the fifteenth N site, N is bonded in a distorted trigonal planar geometry to one Sr, one Al, and two Si atoms. In the sixteenth N site, N is bonded in a 4-coordinate geometry to two Sr and two equivalent Si atoms. There are three inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr, two Sm, and one Si atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Sr, two Sm, and one Si atom. In the third O site, O is bonded in a distorted square pyramidal geometry to three Sr and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2B4O9 by Materials Project

Sm2B4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.82 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.88 Å. In the third Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–3.02 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.79 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.83 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.80 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.83 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.75 Å. In the ninth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.83 Å. In the tenth Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–3.04 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.84 Å. In the twelfth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.87 Å. In the thirteenth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.83 Å. In the fourteenth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.80 Å. In the fifteenth Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–3.04 Å. In the sixteenth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.77 Å. In the seventeenth Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.90 Å. In the eighteenth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.76 Å. In the nineteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.84 Å. In the twentieth Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.82 Å. There are forty inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.52 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.53 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.40–1.59 Å. In the eighth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the ninth B3+ site, B3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the tenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the eleventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the twelfth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the thirteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.53 Å. In the fourteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the fifteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.50 Å) B–O bond length. In the sixteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the seventeenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.39–1.59 Å. In the eighteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the nineteenth B3+ site, B3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the twentieth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.40–1.59 Å. In the twenty-first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.52 Å. In the twenty-second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the twenty-third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.50 Å) B–O bond length. In the twenty-fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the twenty-fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. In the twenty-sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. In the twenty-seventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.49 Å. In the twenty-eighth B3+ site, B3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the twenty-ninth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the thirtieth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. In the thirty-first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the thirty-second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the thirty-third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the thirty-fourth B3+ site, B3+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.51 Å. In the thirty-fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the thirty-sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the thirty-seventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the thirty-eighth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the thirty-ninth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the fortieth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.39–1.59 Å. There are ninety inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sm3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sm3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sm3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sm3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sm3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sm3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sm3+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sm3+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sm3+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sm3+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sm3+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sm3+ and two B3+ atoms. In the nineteenth O2- site, O2- is

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmAlFe by Materials Project

SmFeAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to three equivalent Sm, five Fe, and seven Al atoms. There are one shorter (3.33 Å) and two longer (3.35 Å) Sm–Sm bond lengths. There are a spread of Sm–Fe bond distances ranging from 3.08–3.25 Å. There are a spread of Sm–Al bond distances ranging from 3.19–3.23 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to four Sm, seven Fe, and five Al atoms. The Sm–Sm bond length is 3.13 Å. There are a spread of Sm–Fe bond distances ranging from 3.12–3.25 Å. There are a spread of Sm–Al bond distances ranging from 3.09–3.26 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Sm and six Al atoms to form FeSm6Al6 cuboctahedra that share corners with four equivalent AlSm6Al2Fe4 cuboctahedra, corners with fourteen FeSm6Al6 cuboctahedra, edges with six FeSm6Al6 cuboctahedra, faces with four equivalent FeSm6Al2Fe4 cuboctahedra, and faces with fourteen AlSm6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.69–2.78 Å. In the second Fe site, Fe is bonded to six Sm, four Fe, and two equivalent Al atoms to form distorted FeSm6Al2Fe4 cuboctahedra that share corners with eight FeSm6Al6 cuboctahedra, corners with ten AlSm6Al2Fe4 cuboctahedra, edges with two equivalent FeSm6Al2Fe4 cuboctahedra, edges with four equivalent AlSm6Al4Fe2 cuboctahedra, faces with eight AlSm6Al2Fe4 cuboctahedra, and faces with ten FeSm6Al6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.59–2.90 Å. Both Fe–Al bond lengths are 2.66 Å. In the third Fe site, Fe is bonded to six Sm, four equivalent Fe, and two equivalent Al atoms to form distorted FeSm6Al2Fe4 cuboctahedra that share corners with six FeSm6Al6 cuboctahedra, corners with twelve AlSm6Al2Fe4 cuboctahedra, edges with six FeSm6Al6 cuboctahedra, faces with eight equivalent FeSm6Al2Fe4 cuboctahedra, and faces with ten AlSm6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.66 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Sm, four Fe, and two equivalent Al atoms to form distorted AlSm6Al2Fe4 cuboctahedra that share corners with four equivalent AlSm6Al4Fe2 cuboctahedra, corners with eight FeSm6Al6 cuboctahedra, edges with six equivalent AlSm6Al2Fe4 cuboctahedra, faces with eight AlSm6Al2Fe4 cuboctahedra, and faces with twelve FeSm6Al6 cuboctahedra. Both Al–Al bond lengths are 2.84 Å. In the second Al site, Al is bonded to six Sm, two equivalent Fe, and four Al atoms to form distorted AlSm6Al4Fe2 cuboctahedra that share corners with eight AlSm6Al2Fe4 cuboctahedra, corners with ten FeSm6Al2Fe4 cuboctahedra, edges with two equivalent AlSm6Al4Fe2 cuboctahedra, edges with four equivalent FeSm6Al2Fe4 cuboctahedra, faces with eight FeSm6Al6 cuboctahedra, and faces with ten AlSm6Al2Fe4 cuboctahedra. There are one shorter (2.74 Å) and one longer (2.76 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ga2Fe15 by Materials Project

Sm2Fe15Ga2 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 1-coordinate geometry to seventeen Fe and two equivalent Ga atoms. There are a spread of Sm–Fe bond distances ranging from 3.01–3.41 Å. Both Sm–Ga bond lengths are 3.14 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to fifteen Fe and four equivalent Ga atoms. There are a spread of Sm–Fe bond distances ranging from 3.06–3.36 Å. There are two shorter (3.20 Å) and two longer (3.26 Å) Sm–Ga bond lengths. There are ten inequivalent Fe sites. In the first 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 2.39–2.76 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Sm, eleven Fe, and two equivalent Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.77 Å. Both Fe–Ga bond lengths are 2.68 Å. In the third Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with three equivalent GaSm3Fe9 cuboctahedra, corners with twenty-one FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with four FeSm2Ga2Fe8 cuboctahedra, faces with three equivalent GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.66 Å. The Fe–Ga bond length is 2.66 Å. In the fourth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with three equivalent GaSm3Fe9 cuboctahedra, corners with twenty-one FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with four FeSm2GaFe9 cuboctahedra, faces with three equivalent GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. The Fe–Ga bond length is 2.59 Å. In the fifth Fe site, Fe is bonded to two Sm, eight Fe, and two equivalent Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share corners with two equivalent GaSm3Fe9 cuboctahedra, corners with twenty-two FeSm2GaFe9 cuboctahedra, edges with five FeSm2GaFe9 cuboctahedra, faces with four equivalent GaSm3Fe9 cuboctahedra, and faces with seventeen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.72 Å. There are one shorter (2.59 Å) and one longer (2.64 Å) Fe–Ga bond lengths. In the sixth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with four equivalent GaSm3Fe9 cuboctahedra, corners with eighteen FeSm2GaFe9 cuboctahedra, edges with two equivalent GaSm3Fe9 cuboctahedra, edges with eight FeSm2GaFe9 cuboctahedra, faces with two equivalent GaSm3Fe9 cuboctahedra, and faces with sixteen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.46 Å. The Fe–Ga bond length is 2.50 Å. In the seventh Fe site, Fe is bonded to two Sm, eight Fe, and two equivalent Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share corners with two equivalent GaSm3Fe9 cuboctahedra, corners with twenty FeSm2GaFe9 cuboctahedra, edges with two equivalent GaSm3Fe9 cuboctahedra, edges with eight FeSm2GaFe9 cuboctahedra, faces with two equivalent GaSm3Fe9 cuboctahedra, and faces with sixteen FeSm2GaFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å. Both Fe–Ga bond lengths are 2.48 Å. In the eighth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with twenty-three FeSm2GaFe9 cuboctahedra, edges with four equivalent GaSm3Fe9 cuboctahedra, edges with six FeSm2Ga2Fe8 cuboctahedra, faces with four equivalent GaSm3Fe9 cuboctahedra, and faces with sixteen FeSm2GaFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the ninth Fe site, Fe is bonded to three Sm, eight Fe, and one Ga atom to form FeSm3GaFe8 cuboctahedra that share corners with five equivalent GaSm3Fe9 cuboctahedra, corners with eighteen FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with nine FeSm2GaFe9 cuboctahedra, faces with two equivalent GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra. The Fe–Ga bond length is 2.55 Å. In the tenth Fe site, Fe is bonded to three Sm, seven Fe, and two equivalent Ga atoms to form distorted FeSm3Ga2Fe7 cuboctahedra that share corners with six equivalent GaSm3Fe9 cuboctahedra, corners with seventeen FeSm2GaFe9 cuboctahedra, edges with ten FeSm2GaFe9 cuboctahedra, faces with two equivalent GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra. Both Fe–Ga bond lengths are 2.54 Å. Ga is bonded to three Sm and nine Fe atoms to form GaSm3Fe9 cuboctahedra that share corners with two equivalent GaSm3Fe9 cuboctahedra, corners with twenty-one FeSm2GaFe9 cuboctahedra, edges with two equivalent GaSm3Fe9 cuboctahedra, edges with eight FeSm2GaFe9 cuboctahedra, faces with two equivalent GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra.

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 Sm2Fe15Co2 by Materials Project

Sm2Fe15Co2 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 10-coordinate geometry to seventeen Fe and two equivalent Co atoms. There are a spread of Sm–Fe bond distances ranging from 3.00–3.28 Å. Both Sm–Co bond lengths are 3.11 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to fifteen Fe and four equivalent Co atoms. There are a spread of Sm–Fe bond distances ranging from 3.00–3.29 Å. There are two shorter (3.21 Å) and two longer (3.24 Å) Sm–Co bond lengths. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.77 Å. The Fe–Co bond length is 2.65 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, nine Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.74 Å. The Fe–Co bond length is 2.53 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, eight Fe, and two equivalent Co atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.76 Å. There are one shorter (2.53 Å) and one longer (2.66 Å) Fe–Co bond lengths. In the fourth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with four equivalent CoSm3Fe9 cuboctahedra, corners with ten FeSm2Fe9Co cuboctahedra, edges with two equivalent CoSm3Fe9 cuboctahedra, edges with four FeSm3Fe9 cuboctahedra, faces with two equivalent CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.61 Å. The Fe–Co bond length is 2.44 Å. In the fifth Fe site, Fe is bonded to two Sm, eight Fe, and two equivalent Co atoms to form distorted FeSm2Fe8Co2 cuboctahedra that share corners with two equivalent CoSm3Fe9 cuboctahedra, corners with twelve FeSm2Fe9Co cuboctahedra, edges with two equivalent CoSm3Fe9 cuboctahedra, edges with four FeSm3Fe9 cuboctahedra, faces with two equivalent CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. There are two shorter (2.46 Å) and two longer (2.60 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.44 Å. In the sixth 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 2.40–2.67 Å. In the seventh Fe site, Fe is bonded in a 4-coordinate geometry to one Sm, eleven Fe, and two equivalent Co atoms. The Fe–Fe bond length is 2.62 Å. Both Fe–Co bond lengths are 2.63 Å. In the eighth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fifteen FeSm2Fe9Co cuboctahedra, edges with four FeSm2Fe9Co cuboctahedra, edges with four equivalent CoSm3Fe9 cuboctahedra, faces with four equivalent CoSm3Fe9 cuboctahedra, and faces with six FeSm2Fe9Co cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the ninth Fe site, Fe is bonded to three Sm, eight Fe, and one Co atom to form FeSm3Fe8Co cuboctahedra that share corners with five equivalent CoSm3Fe9 cuboctahedra, corners with ten FeSm2Fe9Co cuboctahedra, an edgeedge with one CoSm3Fe9 cuboctahedra, edges with seven FeSm2Fe9Co cuboctahedra, faces with two equivalent CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. The Fe–Co bond length is 2.45 Å. In the tenth Fe site, Fe is bonded to three Sm, seven Fe, and two equivalent Co atoms to form FeSm3Fe7Co2 cuboctahedra that share corners with six equivalent CoSm3Fe9 cuboctahedra, corners with nine FeSm2Fe9Co cuboctahedra, edges with eight FeSm2Fe9Co cuboctahedra, faces with two equivalent CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra. Both Fe–Co bond lengths are 2.47 Å. Co is bonded to three Sm and nine Fe atoms to form distorted CoSm3Fe9 cuboctahedra that share corners with two equivalent CoSm3Fe9 cuboctahedra, corners with thirteen FeSm2Fe9Co cuboctahedra, edges with two equivalent CoSm3Fe9 cuboctahedra, edges with six FeSm2Fe9Co cuboctahedra, faces with two equivalent CoSm3Fe9 cuboctahedra, and faces with eight FeSm2Fe9Co cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmInPt by Materials Project

SmPtIn crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 2-coordinate geometry to three Pt and six In atoms. There are a spread of Sm–Pt bond distances ranging from 2.71–3.22 Å. There are a spread of Sm–In bond distances ranging from 3.42–3.76 Å. In the second Sm site, Sm is bonded in a 2-coordinate geometry to three Pt and six In atoms. There are two shorter (2.71 Å) and one longer (3.23 Å) Sm–Pt bond lengths. There are a spread of Sm–In bond distances ranging from 3.42–3.75 Å. In the third Sm site, Sm is bonded in a 2-coordinate geometry to three Pt and six In atoms. There are a spread of Sm–Pt bond distances ranging from 2.71–3.22 Å. There are a spread of Sm–In bond distances ranging from 3.42–3.75 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Sm and six In atoms. There are a spread of Pt–In bond distances ranging from 2.88–2.90 Å. In the second Pt site, Pt is bonded in a trigonal planar geometry to three Sm atoms. In the third Pt site, Pt is bonded in a trigonal planar geometry to three Sm atoms. There are three inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to six Sm and two equivalent Pt atoms. In the second In site, In is bonded in a 8-coordinate geometry to six Sm and two equivalent Pt atoms. In the third In site, In is bonded in a 8-coordinate geometry to six Sm and two equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmHo3Ni4 by Materials Project

Ho3SmNi4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.86–2.95 Å. In the second Ho site, Ho is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.86–2.95 Å. In the third Ho site, Ho is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.86–2.95 Å. In the fourth Ho site, Ho is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.86–2.96 Å. In the fifth Ho site, Ho is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.85–2.95 Å. In the sixth Ho site, Ho is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.86–2.95 Å. In the seventh Ho site, Ho is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.85–2.95 Å. In the eighth Ho site, Ho is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.85–2.96 Å. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.88–2.93 Å. In the second Sm site, Sm is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.86–2.94 Å. In the third Sm site, Sm is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.86–2.94 Å. There are eleven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to five Ho, two equivalent Sm, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.54 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Ho, four Sm, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.54 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to five Ho, two equivalent Sm, and two equivalent Ni atoms. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to six Ho, one Sm, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.55 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to six Ho, one Sm, and two equivalent Ni atoms. Both Ni–Ho bond lengths are 2.90 Å. Both Ni–Ni bond lengths are 2.55 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to six Ho, one Sm, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.55 Å. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to seven Ho and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.55 Å. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to five Ho, two equivalent Sm, and two equivalent Ni atoms. In the ninth Ni site, Ni is bonded in a 9-coordinate geometry to seven Ho and two equivalent Ni atoms. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to five Ho, two equivalent Sm, and two equivalent Ni atoms. In the eleventh Ni site, Ni is bonded in a 9-coordinate geometry to five Ho, two equivalent Sm, and two equivalent Ni atoms. There are one shorter (2.86 Å) and one longer (2.95 Å) Ni–Ho bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGePd by Materials Project

SmPdGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Sm–Pd bond distances ranging from 3.05–3.18 Å. There are a spread of Sm–Ge bond distances ranging from 3.17–3.30 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Sm–Pd bond distances ranging from 3.21–3.28 Å. There are a spread of Sm–Ge bond distances ranging from 3.05–3.17 Å. In the third Sm site, Sm is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Sm–Pd bond distances ranging from 3.01–3.20 Å. There are a spread of Sm–Ge bond distances ranging from 3.12–3.27 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Sm, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.10 Å. There are one shorter (2.58 Å) and two longer (2.60 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Sm, one Pd, and three equivalent Ge atoms. There are two shorter (2.59 Å) and one longer (2.64 Å) Pd–Ge bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Sm and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.60–2.94 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Sm and four Pd atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Sm, three equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.77 Å. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Sm, three Pd, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm10Sb3Se7 by Materials Project

Sm10Sb3Se7 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sm+2.30+ sites. In the first Sm+2.30+ site, Sm+2.30+ is bonded to one Sb3- and five Se2- atoms to form a mixture of corner and edge-sharing SmSbSe5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The Sm–Sb bond length is 3.09 Å. There are a spread of Sm–Se bond distances ranging from 2.95–3.02 Å. In the second Sm+2.30+ site, Sm+2.30+ is bonded to two Sb3- and four Se2- atoms to form SmSb2Se4 octahedra that share corners with six SmSb2Se4 octahedra and edges with twelve SmSbSe5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (3.03 Å) and one longer (3.04 Å) Sm–Sb bond lengths. There are a spread of Sm–Se bond distances ranging from 3.01–3.03 Å. In the third Sm+2.30+ site, Sm+2.30+ is bonded to two equivalent Sb3- and four Se2- atoms to form a mixture of corner and edge-sharing SmSb2Se4 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are one shorter (3.07 Å) and one longer (3.08 Å) Sm–Sb bond lengths. There are a spread of Sm–Se bond distances ranging from 2.96–3.03 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six Sm+2.30+ atoms to form SbSm6 octahedra that share corners with two equivalent SeSm6 octahedra, corners with four equivalent SbSm6 octahedra, and edges with twelve SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Sb3- site, Sb3- is bonded to six Sm+2.30+ atoms to form SbSm6 octahedra that share corners with two equivalent SbSm6 octahedra, corners with four SeSm6 octahedra, edges with two equivalent SbSm6 octahedra, and edges with ten SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Sm+2.30+ atoms to form SeSm6 octahedra that share corners with two equivalent SbSm6 octahedra, corners with four equivalent SeSm6 octahedra, edges with four SbSm6 octahedra, and edges with eight SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second Se2- site, Se2- is bonded to six Sm+2.30+ atoms to form SeSm6 octahedra that share corners with six SeSm6 octahedra, edges with five SbSm6 octahedra, and edges with seven SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the third Se2- site, Se2- is bonded to six Sm+2.30+ atoms to form SeSm6 octahedra that share corners with two equivalent SbSm6 octahedra, corners with four equivalent SeSm6 octahedra, edges with four SbSm6 octahedra, and edges with eight SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth Se2- site, Se2- is bonded to six Sm+2.30+ atoms to form SeSm6 octahedra that share corners with two equivalent SbSm6 octahedra, corners with four SeSm6 octahedra, edges with five SbSm6 octahedra, and edges with seven SeSm6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4MgRh by Materials Project

MgSm4Rh crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Sm atoms to form a mixture of corner and face-sharing MgSm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.14 Å. There are a spread of Mg–Sm bond distances ranging from 3.39–3.62 Å. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Mg, ten Sm, and two equivalent Rh atoms. There are a spread of Sm–Sm bond distances ranging from 3.60–3.72 Å. Both Sm–Rh bond lengths are 3.59 Å. In the second Sm site, Sm is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Sm, and two equivalent Rh atoms. Both Sm–Rh bond lengths are 2.88 Å. In the third Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Sm, and three equivalent Rh atoms. All Sm–Rh bond lengths are 2.88 Å. Rh is bonded in a 6-coordinate geometry to nine Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSm3 by Materials Project

CaSm3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to twelve Sm atoms to form CaSm12 cuboctahedra that share corners with six equivalent CaSm12 cuboctahedra, corners with twelve SmCa4Sm8 cuboctahedra, edges with eighteen SmCa4Sm8 cuboctahedra, faces with eight equivalent CaSm12 cuboctahedra, and faces with twelve SmCa4Sm8 cuboctahedra. There are six shorter (3.68 Å) and six longer (3.71 Å) Ca–Sm bond lengths. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded to four equivalent Ca and eight Sm atoms to form SmCa4Sm8 cuboctahedra that share corners with four equivalent CaSm12 cuboctahedra, corners with fourteen SmCa4Sm8 cuboctahedra, edges with six equivalent CaSm12 cuboctahedra, edges with twelve SmCa4Sm8 cuboctahedra, faces with four equivalent CaSm12 cuboctahedra, and faces with sixteen SmCa4Sm8 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.64–3.75 Å. In the second Sm site, Sm is bonded to four equivalent Ca and eight Sm atoms to form SmCa4Sm8 cuboctahedra that share corners with four equivalent CaSm12 cuboctahedra, corners with fourteen SmCa4Sm8 cuboctahedra, edges with six equivalent CaSm12 cuboctahedra, edges with twelve SmCa4Sm8 cuboctahedra, faces with four equivalent CaSm12 cuboctahedra, and faces with sixteen SmCa4Sm8 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.64–3.75 Å. In the third Sm site, Sm is bonded to four equivalent Ca and eight Sm atoms to form SmCa4Sm8 cuboctahedra that share corners with four equivalent CaSm12 cuboctahedra, corners with fourteen SmCa4Sm8 cuboctahedra, edges with six equivalent CaSm12 cuboctahedra, edges with twelve SmCa4Sm8 cuboctahedra, faces with four equivalent CaSm12 cuboctahedra, and faces with sixteen SmCa4Sm8 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.64–3.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm11Sn10 by Materials Project

Sm11Sn10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded to seven Sn atoms to form a mixture of distorted corner, edge, and face-sharing SmSn7 pentagonal bipyramids. There are a spread of Sm–Sn bond distances ranging from 3.13–3.56 Å. In the second Sm site, Sm is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.01–3.68 Å. In the third Sm site, Sm is bonded in a 8-coordinate geometry to eight Sn atoms. There are four shorter (3.50 Å) and four longer (3.55 Å) Sm–Sn bond lengths. In the fourth Sm site, Sm is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.13–3.34 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Sm atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Sm atoms. In the third Sn site, Sn is bonded in a 11-coordinate geometry to seven Sm and four Sn atoms. There are two shorter (3.02 Å) and two longer (3.39 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Sm atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to eight Sm and two Sn atoms. The Sn–Sn bond length is 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AcSm3 by Materials Project

AcSm3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to twelve Sm atoms to form AcSm12 cuboctahedra that share corners with six equivalent AcSm12 cuboctahedra, corners with twelve SmAc4Sm8 cuboctahedra, edges with eighteen SmAc4Sm8 cuboctahedra, faces with eight equivalent AcSm12 cuboctahedra, and faces with twelve SmAc4Sm8 cuboctahedra. There are six shorter (3.73 Å) and six longer (3.76 Å) Ac–Sm bond lengths. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded to four equivalent Ac and eight Sm atoms to form SmAc4Sm8 cuboctahedra that share corners with four equivalent AcSm12 cuboctahedra, corners with fourteen SmAc4Sm8 cuboctahedra, edges with six equivalent AcSm12 cuboctahedra, edges with twelve SmAc4Sm8 cuboctahedra, faces with four equivalent AcSm12 cuboctahedra, and faces with sixteen SmAc4Sm8 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.63–3.82 Å. In the second Sm site, Sm is bonded to four equivalent Ac and eight Sm atoms to form SmAc4Sm8 cuboctahedra that share corners with four equivalent AcSm12 cuboctahedra, corners with fourteen SmAc4Sm8 cuboctahedra, edges with six equivalent AcSm12 cuboctahedra, edges with twelve SmAc4Sm8 cuboctahedra, faces with four equivalent AcSm12 cuboctahedra, and faces with sixteen SmAc4Sm8 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.63–3.82 Å. In the third Sm site, Sm is bonded to four equivalent Ac and eight Sm atoms to form SmAc4Sm8 cuboctahedra that share corners with four equivalent AcSm12 cuboctahedra, corners with fourteen SmAc4Sm8 cuboctahedra, edges with six equivalent AcSm12 cuboctahedra, edges with twelve SmAc4Sm8 cuboctahedra, faces with four equivalent AcSm12 cuboctahedra, and faces with sixteen SmAc4Sm8 cuboctahedra. There are one shorter (3.63 Å) and one longer (3.82 Å) Sm–Sm bond lengths.

36 MATERIALS SCIENCE↗