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DOE OSTI2020

Materials Data on Er5Pt4 by Materials Project

Er5Pt4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six Pt atoms. There are a spread of Er–Pt bond distances ranging from 2.81–3.00 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to seven Pt atoms. There are a spread of Er–Pt bond distances ranging from 2.94–3.31 Å. In the third Er site, Er is bonded to six Pt atoms to form distorted corner-sharing ErPt6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Er–Pt bond distances ranging from 2.78–3.17 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to eight Er and one Pt atom. The Pt–Pt bond length is 2.78 Å. In the second Pt site, Pt is bonded in a 8-coordinate geometry to eight Er atoms. In the third Pt site, Pt is bonded in a 9-coordinate geometry to eight Er and one Pt atom.

36 MATERIALS SCIENCE↗
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Materials Data on Er3Th by Materials Project

ThEr3 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Th is bonded to six equivalent Th and six equivalent Er atoms to form ThEr6Th6 cuboctahedra that share corners with six equivalent ThEr6Th6 cuboctahedra, corners with twelve equivalent ErEr12 cuboctahedra, edges with six equivalent ThEr6Th6 cuboctahedra, edges with twelve equivalent ErEr9Th3 cuboctahedra, faces with six equivalent ThEr6Th6 cuboctahedra, and faces with fourteen ErEr12 cuboctahedra. All Th–Th bond lengths are 3.53 Å. All Th–Er bond lengths are 3.56 Å. There are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Er atoms to form ErEr12 cuboctahedra that share corners with six equivalent ErEr12 cuboctahedra, corners with twelve equivalent ThEr6Th6 cuboctahedra, edges with eighteen ErEr12 cuboctahedra, faces with two equivalent ThEr6Th6 cuboctahedra, and faces with eighteen ErEr12 cuboctahedra. There are six shorter (3.51 Å) and six longer (3.53 Å) Er–Er bond lengths. In the second Er site, Er is bonded to three equivalent Th and nine Er atoms to form ErEr9Th3 cuboctahedra that share corners with eighteen equivalent ErEr9Th3 cuboctahedra, edges with six equivalent ThEr6Th6 cuboctahedra, edges with twelve ErEr12 cuboctahedra, faces with six equivalent ThEr6Th6 cuboctahedra, and faces with fourteen ErEr12 cuboctahedra. All Er–Er bond lengths are 3.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Mg by Materials Project

MgEr3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Er atoms. All Mg–Er bond lengths are 3.36 Å. There are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Mg and eight Er atoms to form a mixture of edge, face, and corner-sharing ErEr8Mg4 cuboctahedra. There are four shorter (3.46 Å) and four longer (3.52 Å) Er–Er bond lengths. In the second Er site, Er is bonded to twelve Er atoms to form ErEr12 cuboctahedra that share corners with four equivalent ErEr12 cuboctahedra, edges with sixteen equivalent ErEr8Mg4 cuboctahedra, and faces with sixteen ErEr8Mg4 cuboctahedra. All Er–Er bond lengths are 3.52 Å.

36 MATERIALS SCIENCE↗
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Materials Data on PrErMn4Co13 by Materials Project

ErPrMn4Co13 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to three Mn and sixteen Co atoms. There are one shorter (2.99 Å) and two longer (3.26 Å) Er–Mn bond lengths. There are a spread of Er–Co bond distances ranging from 2.98–3.27 Å. Pr is bonded in a 10-coordinate geometry to one Mn and sixteen Co atoms. The Pr–Mn bond length is 3.04 Å. There are a spread of Pr–Co bond distances ranging from 2.99–3.32 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to one Er, three Mn, and ten Co atoms. There are one shorter (2.53 Å) and two longer (2.57 Å) Mn–Mn bond lengths. There are a spread of Mn–Co bond distances ranging from 2.50–2.76 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to one Pr, three Mn, and ten Co atoms. Both Mn–Mn bond lengths are 2.59 Å. There are a spread of Mn–Co bond distances ranging from 2.52–2.75 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to one Er, two Mn, and eight Co atoms. There are a spread of Mn–Co bond distances ranging from 2.40–2.45 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded in a 1-coordinate geometry to one Er, one Pr, three Mn, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.61 Å. In the second Co site, Co is bonded in a 1-coordinate geometry to one Er, one Pr, three Mn, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.63 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to one Er, one Pr, four Mn, and six Co atoms. There are a spread of Co–Co bond distances ranging from 2.52–2.67 Å. In the fourth Co site, Co is bonded to one Er, two equivalent Pr, two Mn, and seven Co atoms to form a mixture of distorted edge, corner, and face-sharing CoPr2ErMn2Co7 cuboctahedra. There are one shorter (2.43 Å) and two longer (2.46 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to one Er, two equivalent Pr, three Mn, and six Co atoms to form distorted CoPr2ErMn3Co6 cuboctahedra that share corners with ten CoPr2ErMn3Co6 cuboctahedra, edges with five CoPr2ErMn2Co7 cuboctahedra, and faces with seven CoPr2ErMn2Co7 cuboctahedra. Both Co–Co bond lengths are 2.46 Å. In the sixth Co site, Co is bonded to two equivalent Er, one Pr, two Mn, and seven Co atoms to form a mixture of distorted edge, corner, and face-sharing CoPrEr2Mn2Co7 cuboctahedra. The Co–Co bond length is 2.43 Å. In the seventh Co site, Co is bonded to two equivalent Er, one Pr, three Mn, and six Co atoms to form distorted CoPrEr2Mn3Co6 cuboctahedra that share corners with ten CoPr2ErMn2Co7 cuboctahedra, edges with five CoPr2ErMn3Co6 cuboctahedra, and faces with seven CoPr2ErMn2Co7 cuboctahedra. In the eighth Co site, Co is bonded in a 12-coordinate geometry to one Er, one Pr, two Mn, and eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3ErFe34 by Materials Project

ErNd3Fe34 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 3.00–3.28 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.02–3.29 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.02–3.29 Å. In the third Nd site, Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.03–3.29 Å. There are twenty-two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.75 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.72 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.59–2.71 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.75 Å. In the fifth Fe site, Fe is bonded to one Er, one Nd, and ten Fe atoms to form distorted FeNdErFe10 cuboctahedra that share corners with sixteen FeNd2ErFe9 cuboctahedra, edges with eight FeNd3Fe9 cuboctahedra, and faces with fourteen FeNd2ErFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.44 Å. In the sixth Fe site, Fe is bonded to two Nd and ten Fe atoms to form FeNd2Fe10 cuboctahedra that share corners with eighteen FeNd3Fe9 cuboctahedra, edges with six FeNd2ErFe9 cuboctahedra, and faces with twelve FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.46 Å. In the seventh Fe site, Fe is bonded to two Nd and ten Fe atoms to form FeNd2Fe10 cuboctahedra that share corners with seventeen FeNd2ErFe9 cuboctahedra, edges with nine FeNd3Fe9 cuboctahedra, and faces with twelve FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.46 Å. In the eighth Fe site, Fe is bonded to one Er, one Nd, and ten Fe atoms to form FeNdErFe10 cuboctahedra that share corners with sixteen FeNd3Fe9 cuboctahedra, edges with six FeNd2ErFe9 cuboctahedra, and faces with thirteen FeNd2ErFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.46 Å. In the ninth Fe site, Fe is bonded to two Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with seventeen FeNd2ErFe9 cuboctahedra, edges with five FeNd3Fe9 cuboctahedra, and faces with fifteen FeNd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.66 Å. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Nd, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. In the eleventh Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Nd, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.27–2.67 Å. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two Nd and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.66 Å. In the thirteenth Fe site, Fe is bonded to one Er, one Nd, and ten Fe atoms to form distorted FeNdErFe10 cuboctahedra that share corners with eighteen FeNd3Fe9 cuboctahedra, edges with four FeNd2ErFe9 cuboctahedra, and faces with fifteen FeNd2ErFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.65 Å. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to two Nd and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.64 Å. In the fifteenth Fe site, Fe is bonded to one Er, two equivalent Nd, and nine Fe atoms to form FeNd2ErFe9 cuboctahedra that share corners with nineteen FeNdEr2Fe9 cuboctahedra, edges with ten FeNd2ErFe9 cuboctahedra, and faces with fourteen FeNd3Fe9 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the sixteenth Fe site, Fe is bonded to three Nd and nine Fe atoms to form FeNd3Fe9 cuboctahedra that share corners with seventeen FeNdEr2Fe9 cuboctahedra, edges with eight FeNd2ErFe9 cuboctahedra, and faces with twelve FeNd2ErFe9 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.51 Å) Fe–Fe bond lengths. In the seventeenth Fe site, Fe is bonded to one Er, two Nd, and nine Fe atoms to form FeNd2ErFe9 cuboctahedra that share corners with seventeen FeNd3Fe9 cuboctahedra, edges with eight FeNd2ErFe9 cuboctahedra, and faces with fourteen FeNdEr2Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.49 Å. In the eighteenth Fe site, Fe is bonded to three Nd and nine Fe atoms to form FeNd3Fe9 cuboctahedra that share corners with seventeen FeNd2ErFe9 cuboctahedra, edges with eight FeNd2ErFe9 cuboctahedra, and faces with fourteen FeNd3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the nineteenth Fe site, Fe is bonded to two equivalent Er, one Nd, and nine Fe atoms to form FeNdEr2Fe9 cuboctahedra that share corners with eighteen FeNd2ErFe9 cuboctahedra, edges with eight FeNdEr2Fe9 cuboctahedra, and faces with fifteen FeNd2ErFe9 cuboctahedra. In the twentieth Fe site, Fe is bonded to three Nd and nine Fe atoms to form FeNd3Fe9 cuboctahedra that share corners with seventeen FeNd2ErFe9 cuboctahedra, edges with nine FeNd3Fe9 cuboctahedra, and faces with twelve FeNd3Fe9 cuboctahedra. In the twenty-first Fe site, Fe is bonded to one Er, two Nd, and nine Fe atoms to form FeNd2ErFe9 cuboctahedra that share corners with seventeen FeNd3Fe9 cuboctahedra, edges with ten FeNd2ErFe9 cuboctahedra, and faces with fourteen FeNd3Fe9 cuboctahedra. In the twenty-second Fe site, Fe is bonded to one Er, two Nd, and nine Fe atoms to form FeNd2ErFe9 cuboctahedra that share corners with nineteen FeNd2ErFe9 cuboctahedra, edges with eight FeNd3Fe9 cuboctahedra, and faces with twelve FeNd2ErFe9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5Ge4 by Materials Project

Er5Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.83–3.02 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.94–3.44 Å. In the third Er site, Er is bonded to six Ge atoms to form corner-sharing ErGe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Er–Ge bond distances ranging from 2.90–3.12 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Er and one Ge atom. The Ge–Ge bond length is 2.75 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight Er atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Er and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Al43V4 by Materials Project

Al43Er6V4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to one Er, one V, and fifteen Al atoms. The Er–Er bond length is 3.43 Å. The Er–V bond length is 3.49 Å. There are a spread of Er–Al bond distances ranging from 3.04–3.47 Å. There are two inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with six equivalent VEr2Al10 cuboctahedra and edges with six equivalent AlAl10V2 cuboctahedra. There are six shorter (2.65 Å) and six longer (2.83 Å) V–Al bond lengths. In the second V site, V is bonded to two equivalent Er and ten Al atoms to form distorted VEr2Al10 cuboctahedra that share corners with four VAl12 cuboctahedra, an edgeedge with one AlAl10V2 cuboctahedra, and faces with six AlAl10V2 cuboctahedra. There are a spread of V–Al bond distances ranging from 2.57–2.68 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.09 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.00 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, one V, and seven Al atoms. There are one shorter (2.78 Å) and two longer (2.81 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent V and ten Al atoms to form distorted AlAl10V2 cuboctahedra that share corners with four equivalent AlEr3Al9 cuboctahedra, edges with three VAl12 cuboctahedra, faces with two equivalent VEr2Al10 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.77 Å) and four longer (2.88 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent Er and nine Al atoms to form AlEr3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra, faces with two equivalent AlEr3Al9 cuboctahedra, and faces with three equivalent VEr2Al10 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Er, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.96 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one V, and nine Al atoms. Both Al–Al bond lengths are 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Ta4Al43 by Materials Project

Er6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to one Er, one Ta, and fifteen Al atoms. The Er–Er bond length is 3.47 Å. The Er–Ta bond length is 3.48 Å. There are a spread of Er–Al bond distances ranging from 3.06–3.47 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.70 Å) and six longer (2.90 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Er and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Er, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.07 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.07 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, one Ta, and seven Al atoms. There are two shorter (2.82 Å) and one longer (2.87 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ta and ten Al atoms. Both Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded to three equivalent Er and nine Al atoms to form a mixture of corner and face-sharing AlEr3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Al43Cr4 by Materials Project

Er6Cr4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to one Er, one Cr, and fifteen Al atoms. The Er–Er bond length is 3.38 Å. The Er–Cr bond length is 3.46 Å. There are a spread of Er–Al bond distances ranging from 3.02–3.44 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to two equivalent Er and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.55–2.65 Å. In the second Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share edges with six equivalent AlAl10Cr2 cuboctahedra. There are six shorter (2.63 Å) and six longer (2.79 Å) Cr–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Er, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.92 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.06 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.00 Å. In the fourth Al site, Al is bonded to two equivalent Cr and ten Al atoms to form distorted AlAl10Cr2 cuboctahedra that share corners with four equivalent AlEr3Al9 cuboctahedra, edges with two equivalent CrAl12 cuboctahedra, and faces with two equivalent AlAl10Cr2 cuboctahedra. Both Al–Al bond lengths are 2.74 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Cr, and nine Al atoms. Both Al–Al bond lengths are 2.94 Å. In the sixth Al site, Al is bonded to three equivalent Er and nine Al atoms to form a mixture of face and corner-sharing AlEr3Al9 cuboctahedra. All Al–Al bond lengths are 2.79 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, one Cr, and seven Al atoms. The Al–Al bond length is 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2As7Rh12 by Materials Project

Er2Rh12As7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to six equivalent Rh and six equivalent As atoms to form distorted ErAs6Rh6 cuboctahedra that share corners with twelve RhAs4 tetrahedra, edges with three equivalent RhAs4 tetrahedra, and faces with two equivalent ErAs6Rh6 cuboctahedra. All Er–Rh bond lengths are 3.13 Å. There are three shorter (3.11 Å) and three longer (3.12 Å) Er–As bond lengths. In the second Er site, Er is bonded to six equivalent Rh and six equivalent As atoms to form distorted ErAs6Rh6 cuboctahedra that share corners with twelve RhAs4 tetrahedra, edges with three equivalent RhAs4 tetrahedra, and faces with two equivalent ErAs6Rh6 cuboctahedra. There are three shorter (3.13 Å) and three longer (3.14 Å) Er–Rh bond lengths. All Er–As bond lengths are 3.10 Å. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Er and four As atoms. There are a spread of Rh–As bond distances ranging from 2.42–2.63 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Er and four As atoms. There are a spread of Rh–As bond distances ranging from 2.41–2.64 Å. In the third Rh site, Rh is bonded to four As atoms to form distorted RhAs4 tetrahedra that share corners with four ErAs6Rh6 cuboctahedra, corners with seven RhAs4 tetrahedra, an edgeedge with one ErAs6Rh6 cuboctahedra, and edges with two equivalent RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.42–2.52 Å. In the fourth Rh site, Rh is bonded to four As atoms to form distorted RhAs4 tetrahedra that share corners with four ErAs6Rh6 cuboctahedra, corners with seven RhAs4 tetrahedra, an edgeedge with one ErAs6Rh6 cuboctahedra, and edges with two equivalent RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.46–2.62 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 6-coordinate geometry to six Rh atoms. In the second As site, As is bonded in a 9-coordinate geometry to two equivalent Er and seven Rh atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Er and seven Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Ga3Cu by Materials Project

Er2CuGa3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Er–Cu bond lengths are 2.87 Å. There are a spread of Er–Ga bond distances ranging from 2.96–3.38 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Er–Cu bond lengths are 3.20 Å. There are six shorter (2.95 Å) and three longer (3.36 Å) Er–Ga bond lengths. Cu is bonded in a 10-coordinate geometry to six Er and four Ga atoms. There are three shorter (2.55 Å) and one longer (2.94 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Er, three equivalent Cu, and one Ga atom. The Ga–Ga bond length is 3.08 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Er and four Ga atoms. All Ga–Ga bond lengths are 2.61 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Er, one Cu, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Mn4Al43 by Materials Project

Er6Mn4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to one Er, one Mn, and fifteen Al atoms. The Er–Er bond length is 3.43 Å. The Er–Mn bond length is 3.50 Å. There are a spread of Er–Al bond distances ranging from 3.06–3.44 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.65 Å) and six longer (2.79 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded in a 10-coordinate geometry to two equivalent Er and ten Al atoms. There are a spread of Mn–Al bond distances ranging from 2.53–2.67 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Er, two Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.93 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.95 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.10 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Mn, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.98 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, one Mn, and seven Al atoms. There are one shorter (2.74 Å) and two longer (2.81 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Mn and ten Al atoms. Both Al–Al bond lengths are 2.73 Å. In the seventh Al site, Al is bonded to three equivalent Er and nine Al atoms to form a mixture of face and corner-sharing AlEr3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2MnGa3 by Materials Project

Er2MnGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to three equivalent Mn and nine Ga atoms. There are two shorter (3.18 Å) and one longer (3.23 Å) Er–Mn bond lengths. There are a spread of Er–Ga bond distances ranging from 3.04–3.28 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to three equivalent Mn and nine Ga atoms. All Er–Mn bond lengths are 3.09 Å. There are a spread of Er–Ga bond distances ranging from 3.03–3.31 Å. Mn is bonded in a 10-coordinate geometry to six Er and four Ga atoms. There are a spread of Mn–Ga bond distances ranging from 2.54–2.82 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to six Er, one Mn, and three Ga atoms. There are two shorter (2.60 Å) and one longer (2.88 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 2-coordinate geometry to six Er, two equivalent Mn, and two Ga atoms. The Ga–Ga bond length is 2.65 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Er, one Mn, and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2CuSi3 by Materials Project

Er2CuSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Cu and eight Si atoms to form a mixture of edge and face-sharing ErCu4Si8 cuboctahedra. All Er–Cu bond lengths are 3.08 Å. There are six shorter (3.01 Å) and two longer (3.09 Å) Er–Si bond lengths. In the second Er site, Er is bonded to two equivalent Cu and ten Si atoms to form a mixture of edge and face-sharing ErCu2Si10 cuboctahedra. Both Er–Cu bond lengths are 3.03 Å. There are a spread of Er–Si bond distances ranging from 3.02–3.12 Å. Cu is bonded in a 9-coordinate geometry to six Er and three Si atoms. There are one shorter (2.26 Å) and two longer (2.29 Å) Cu–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Er, two equivalent Cu, and one Si atom. The Si–Si bond length is 2.32 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Er, one Cu, and two equivalent Si atoms. Both Si–Si bond lengths are 2.36 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Er and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2In3Cu by Materials Project

Er2CuIn3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 9-coordinate geometry to three equivalent Cu and nine In atoms. All Er–Cu bond lengths are 3.04 Å. There are a spread of Er–In bond distances ranging from 3.14–3.65 Å. In the second Er site, Er is bonded in a 9-coordinate geometry to three equivalent Cu and nine In atoms. All Er–Cu bond lengths are 3.41 Å. There are a spread of Er–In bond distances ranging from 3.14–3.65 Å. Cu is bonded in a 10-coordinate geometry to six Er and four In atoms. There are three shorter (2.76 Å) and one longer (2.91 Å) Cu–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Er, three equivalent Cu, and one In atom. The In–In bond length is 3.18 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Er and four In atoms. All In–In bond lengths are 2.86 Å. In the third In site, In is bonded in a 10-coordinate geometry to six Er, one Cu, and three equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErSn3 by Materials Project

ErSn3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Sn atoms to form ErSn12 cuboctahedra that share corners with four equivalent ErSn12 cuboctahedra, corners with two equivalent SnEr4Sn square pyramids, and faces with four equivalent ErSn12 cuboctahedra. There are a spread of Er–Sn bond distances ranging from 3.13–3.44 Å. In the second Er site, Er is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.14–3.38 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Er and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.13 Å. In the second Sn site, Sn is bonded to four equivalent Er and one Sn atom to form distorted SnEr4Sn square pyramids that share corners with two equivalent ErSn12 cuboctahedra, corners with four equivalent SnEr4Sn square pyramids, and edges with four equivalent SnEr4Sn square pyramids. The Sn–Sn bond length is 3.01 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Er and seven Sn atoms. There are four shorter (3.13 Å) and two longer (3.34 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a rectangular see-saw-like geometry to four equivalent Er and four Sn atoms. Both Sn–Sn bond lengths are 3.33 Å. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to three Er and six Sn atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Er and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiEr4(HCl)4 by Materials Project

LiEr4(HCl)4 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three LiEr4(HCl)4 sheets oriented in the (0, 0, 1) direction. Li is bonded to six equivalent Cl atoms to form edge-sharing LiCl6 octahedra. All Li–Cl bond lengths are 2.58 Å. There are two inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to four H and three equivalent Cl atoms. There are one shorter (2.17 Å) and three longer (2.18 Å) Er–H bond lengths. All Er–Cl bond lengths are 2.86 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to four H and three equivalent Cl atoms. There are three shorter (2.21 Å) and one longer (2.27 Å) Er–H bond lengths. All Er–Cl bond lengths are 2.71 Å. There are two inequivalent H sites. In the first H site, H is bonded to four Er atoms to form HEr4 tetrahedra that share corners with three equivalent ClLi3Er3 octahedra, corners with six equivalent HEr4 tetrahedra, and edges with three equivalent HEr4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second H site, H is bonded to four Er atoms to form HEr4 tetrahedra that share corners with three equivalent ClLi3Er3 octahedra, corners with six equivalent HEr4 tetrahedra, edges with three equivalent ClLi3Er3 octahedra, and edges with three equivalent HEr4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three equivalent Er atoms. In the second Cl site, Cl is bonded to three equivalent Li and three equivalent Er atoms to form ClLi3Er3 octahedra that share corners with three equivalent ClLi3Er3 octahedra, corners with six HEr4 tetrahedra, edges with nine equivalent ClLi3Er3 octahedra, and edges with three equivalent HEr4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Al43W4 by Materials Project

Er6W4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to one Er, one W, and fifteen Al atoms. The Er–Er bond length is 3.43 Å. The Er–W bond length is 3.48 Å. There are a spread of Er–Al bond distances ranging from 3.06–3.43 Å. There are two inequivalent W sites. In the first W site, W is bonded in a distorted q6 geometry to two equivalent Er and ten Al atoms. There are a spread of W–Al bond distances ranging from 2.60–2.73 Å. In the second W site, W is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 Å) and six longer (2.87 Å) W–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Er, two W, and three equivalent Al atoms. There are one shorter (2.76 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.06 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Er, one W, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.86 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent W atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Er, one W, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Er and nine Al atoms to form a mixture of corner and face-sharing AlEr3Al9 cuboctahedra. All Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Er, one W, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗