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Materials Data on Er3Mn3Ga2Si by Materials Project

Er3Mn3Ga2Si crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to six equivalent Mn, four equivalent Ga, and one Si atom. There are four shorter (3.16 Å) and two longer (3.27 Å) Er–Mn bond lengths. All Er–Ga bond lengths are 2.89 Å. The Er–Si bond length is 2.86 Å. Mn is bonded in a 12-coordinate geometry to six equivalent Er, two equivalent Mn, two equivalent Ga, and two equivalent Si atoms. Both Mn–Mn bond lengths are 2.68 Å. Both Mn–Ga bond lengths are 2.83 Å. Both Mn–Si bond lengths are 2.49 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Mn atoms. Si is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Sb2O7 by Materials Project

Er2Sb2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.32–2.71 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.17–2.76 Å. In the third Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.20–2.61 Å. In the fourth Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.32–2.71 Å. In the fifth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.61 Å. In the sixth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.16–2.75 Å. In the seventh Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.61 Å. There are seven inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Sb–O bond distances ranging from 2.25–2.32 Å. In the second Sb4+ site, Sb4+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.71 Å. In the third Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the fourth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the fifth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the sixth Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Sb–O bond distances ranging from 2.26–2.31 Å. In the seventh Sb4+ site, Sb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.71 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to three Er3+ and one Sb4+ atom to form OEr3Sb tetrahedra that share corners with six OEr2Sb2 tetrahedra and edges with four OEr3Sb tetrahedra. In the second O2- site, O2- is bonded to two Er3+ and two Sb4+ atoms to form distorted OEr2Sb2 tetrahedra that share corners with ten OEr2Sb2 tetrahedra and edges with three OEr3Sb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Sb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and two Sb4+ atoms. In the fifth O2- site, O2- is bonded to three Er3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OEr3Sb tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and two Sb4+ atoms. In the seventh O2- site, O2- is bonded to three Er3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OEr3Sb tetrahedra. In the eighth O2- site, O2- is bonded to two Er3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Sb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and two equivalent Sb4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and two Sb4+ atoms. In the eleventh O2- site, O2- is bonded to two Er3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Sb2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Sb4+ atoms. In the thirteenth O2- site, O2- is bonded to three Er3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OEr3Sb tetrahedra. In the fourteenth O2- site, O2- is bonded to two Er3+ and two Sb4+ atoms to form distorted OEr2Sb2 tetrahedra that share corners with eight OEr2Sb2 tetrahedra and edges with three OEr3Sb tetrahedra. In the fifteenth O2- site, O2- is bonded to two Er3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Sb2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and two Sb4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Sb4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and two Sb4+ atoms. In the nineteenth O2- site, O2- is bonded to two Er3+ and two Sb4+ atoms to form distorted OEr2Sb2 tetrahedra that share corners with ten OEr3Sb tetrahedra and edges with three OEr2Sb2 tetrahedra. In the twentieth O2- site, O2- is bonded to three Er3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OEr3Sb tetrahedra. In the twenty-first O2- site, O2- is bonded to three Er3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OEr3Sb tetrahedra.

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Materials Data on Er3(In2Co)2 by Materials Project

Er3(CoIn2)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to three Co and seven In atoms. There are two shorter (2.70 Å) and one longer (3.06 Å) Er–Co bond lengths. There are a spread of Er–In bond distances ranging from 3.02–3.44 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to six equivalent Er and three equivalent In atoms. All Co–In bond lengths are 3.18 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent In atoms. All Co–In bond lengths are 2.80 Å. There are two inequivalent In sites. In the first In site, In is bonded in a trigonal planar geometry to three equivalent Er and six equivalent In atoms. All In–In bond lengths are 3.28 Å. In the second In site, In is bonded in a 11-coordinate geometry to six equivalent Er, three Co, and two equivalent In atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ErMn4(FeSn3)2 by Materials Project

ErMn4(FeSn3)2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Er is bonded to four equivalent Fe and eight Sn atoms to form a mixture of distorted edge and face-sharing ErFe4Sn8 hexagonal bipyramids. All Er–Fe bond lengths are 3.53 Å. There are two shorter (3.02 Å) and six longer (3.15 Å) Er–Sn bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to four equivalent Fe and six Sn atoms. All Mn–Fe bond lengths are 2.73 Å. There are a spread of Mn–Sn bond distances ranging from 2.74–2.84 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.73–2.84 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.74–2.83 Å. Fe is bonded in a 12-coordinate geometry to two equivalent Er, two equivalent Mn, two equivalent Fe, and six Sn atoms. Both Fe–Fe bond lengths are 2.72 Å. There are a spread of Fe–Sn bond distances ranging from 2.73–2.84 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Er, four Mn, and two equivalent Fe atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to four Mn and two equivalent Fe atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to one Er, two equivalent Mn, four equivalent Fe, and one Sn atom. The Sn–Sn bond length is 3.00 Å. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to one Er, six Mn, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErGa4Ni by Materials Project

ErNiGa4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to two equivalent Ni and thirteen Ga atoms. Both Er–Ni bond lengths are 3.12 Å. There are a spread of Er–Ga bond distances ranging from 2.89–3.38 Å. Ni is bonded in a 9-coordinate geometry to two equivalent Er and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.34–2.52 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to four equivalent Er and six Ga atoms. There are two shorter (2.82 Å) and four longer (2.85 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to three equivalent Er, one Ni, and eight Ga atoms. All Ga–Ga bond lengths are 2.99 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Er, three equivalent Ni, and six Ga atoms. There are one shorter (2.62 Å) and two longer (2.93 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on Er3(In2Co)2 by Materials Project

Er3(CoIn2)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Er is bonded in a 2-coordinate geometry to three Co and eight In atoms. There are two shorter (2.78 Å) and one longer (3.16 Å) Er–Co bond lengths. There are a spread of Er–In bond distances ranging from 3.14–3.43 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent In atoms. All Co–In bond lengths are 2.69 Å. In the second Co site, Co is bonded in a 6-coordinate geometry to six equivalent Er and three equivalent In atoms. All Co–In bond lengths are 3.00 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six equivalent Er, three Co, and one In atom. The In–In bond length is 2.97 Å. In the second In site, In is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Si3Ni by Materials Project

Er2NiSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Er is bonded to three equivalent Ni and nine Si atoms to form a mixture of edge and face-sharing ErSi9Ni3 cuboctahedra. There are one shorter (2.97 Å) and two longer (2.99 Å) Er–Ni bond lengths. There are a spread of Er–Si bond distances ranging from 2.97–3.09 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Si atoms. There are one shorter (2.30 Å) and two longer (2.31 Å) Ni–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Si atoms. There are one shorter (2.28 Å) and two longer (2.32 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrErCo17 by Materials Project

ErPrCo17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to nineteen Co atoms. There are a spread of Er–Co bond distances ranging from 2.97–3.20 Å. Pr is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.99–3.27 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to one Er, one Pr, and ten Co atoms to form a mixture of distorted edge, face, and corner-sharing CoPrErCo10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.36–2.67 Å. In the second Co site, Co is bonded to one Er, two equivalent Pr, and nine Co atoms to form a mixture of edge, face, and corner-sharing CoPr2ErCo9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.61 Å. In the third Co site, Co is bonded to two equivalent Er, one Pr, and nine Co atoms to form a mixture of edge, face, and corner-sharing CoPrEr2Co9 cuboctahedra. There are two shorter (2.39 Å) and one longer (2.57 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to one Er, one Pr, and ten Co atoms to form distorted CoPrErCo10 cuboctahedra that share corners with twenty-two CoPrErCo10 cuboctahedra, edges with ten CoPr2ErCo9 cuboctahedra, and faces with eighteen CoPrErCo10 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.58 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a 2-coordinate geometry to one Er and thirteen Co atoms. The Co–Co bond length is 2.34 Å. In the sixth Co site, Co is bonded in a 2-coordinate geometry to one Pr and thirteen Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErNiGe3 by Materials Project

ErNiGe3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Er–Ni bond lengths are 3.14 Å. There are a spread of Er–Ge bond distances ranging from 3.07–3.19 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Er and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.28–2.35 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Er, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.50 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Ni, and five Ge atoms. There are one shorter (2.47 Å) and four longer (2.89 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.48 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Er3(SbPd2)4 by Materials Project

Er3Pd8Sb4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.04 Å) and four longer (3.21 Å) Er–Pd bond lengths. There are one shorter (2.97 Å) and four longer (3.33 Å) Er–Sb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent Er and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.70 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to three equivalent Er and four Sb atoms. There are one shorter (2.72 Å) and three longer (2.92 Å) Pd–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to four equivalent Er and eight Pd atoms to form SbEr4Pd8 cuboctahedra that share corners with four equivalent SbEr4Pd8 cuboctahedra, edges with two equivalent SbEr6 octahedra, and faces with eight equivalent SbEr4Pd8 cuboctahedra. In the second Sb site, Sb is bonded to six equivalent Er atoms to form edge-sharing SbEr6 octahedra. In the third Sb site, Sb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Rb3Er7S12 by Materials Project

Rb3Er7S12 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.56 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.35–3.57 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.26–3.73 Å. There are seven inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Er–S bond distances ranging from 2.67–2.85 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Er–S bond distances ranging from 2.66–2.84 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Er–S bond distances ranging from 2.66–2.86 Å. In the fourth Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Er–S bond distances ranging from 2.68–2.90 Å. In the fifth Er3+ site, Er3+ is bonded to six S2- atoms to form edge-sharing ErS6 octahedra. There are a spread of Er–S bond distances ranging from 2.66–2.87 Å. In the sixth Er3+ site, Er3+ is bonded to six S2- atoms to form edge-sharing ErS6 octahedra. There are a spread of Er–S bond distances ranging from 2.69–2.83 Å. In the seventh Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Er–S bond distances ranging from 2.72–2.78 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Rb1+ and three Er3+ atoms to form distorted SRb2Er3 square pyramids that share corners with two equivalent SRbEr4 trigonal bipyramids, edges with four SRb2Er3 square pyramids, and an edgeedge with one SRbEr4 trigonal bipyramid. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Er3+ atoms. In the third S2- site, S2- is bonded to five Er3+ atoms to form SEr5 square pyramids that share corners with two equivalent SRb2Er3 trigonal bipyramids, edges with four SRb2Er3 square pyramids, and edges with two equivalent SRbEr4 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Er3+ atoms to form SEr5 square pyramids that share corners with two equivalent SRb2Er3 trigonal bipyramids, edges with two equivalent SEr5 square pyramids, and an edgeedge with one SRb2Er3 trigonal bipyramid. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Er3+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+ and three Er3+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Er3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Er3+ atoms. In the ninth S2- site, S2- is bonded to two equivalent Rb1+ and three Er3+ atoms to form distorted SRb2Er3 trigonal bipyramids that share corners with four SEr5 square pyramids, a cornercorner with one SRbEr4 trigonal bipyramid, an edgeedge with one SEr5 square pyramid, and edges with two equivalent SRb2Er3 trigonal bipyramids. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+ and three Er3+ atoms. In the eleventh S2- site, S2- is bonded to one Rb1+ and four Er3+ atoms to form a mixture of distorted corner and edge-sharing SRbEr4 trigonal bipyramids. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+ and four Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Ga6Cu11 by Materials Project

Er2Cu11Ga6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to ten Cu and nine equivalent Ga atoms. There are a spread of Er–Cu bond distances ranging from 3.01–3.33 Å. There are a spread of Er–Ga bond distances ranging from 3.17–3.38 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 8-coordinate geometry to one Er, ten Cu, and three equivalent Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–2.87 Å. All Cu–Ga bond lengths are 2.67 Å. In the second Cu site, Cu is bonded to two equivalent Er, six Cu, and four equivalent Ga atoms to form distorted CuEr2Ga4Cu6 cuboctahedra that share corners with four equivalent CuEr2Ga4Cu6 cuboctahedra, corners with ten equivalent GaEr3Ga2Cu7 cuboctahedra, edges with six equivalent GaEr3Ga2Cu7 cuboctahedra, faces with four equivalent CuEr2Ga4Cu6 cuboctahedra, and faces with six equivalent GaEr3Ga2Cu7 cuboctahedra. All Cu–Cu bond lengths are 2.48 Å. All Cu–Ga bond lengths are 2.51 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Er, six Cu, and four equivalent Ga atoms. Both Cu–Cu bond lengths are 2.58 Å. There are two shorter (2.62 Å) and two longer (2.63 Å) Cu–Ga bond lengths. Ga is bonded to three equivalent Er, seven Cu, and two equivalent Ga atoms to form distorted GaEr3Ga2Cu7 cuboctahedra that share corners with five equivalent CuEr2Ga4Cu6 cuboctahedra, corners with ten equivalent GaEr3Ga2Cu7 cuboctahedra, edges with three equivalent CuEr2Ga4Cu6 cuboctahedra, edges with five equivalent GaEr3Ga2Cu7 cuboctahedra, faces with three equivalent CuEr2Ga4Cu6 cuboctahedra, and faces with seven equivalent GaEr3Ga2Cu7 cuboctahedra. Both Ga–Ga bond lengths are 2.60 Å.

36 MATERIALS SCIENCE↗
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Materials Data on SmEr(Co2Ni3)2 by Materials Project

ErSm(Co2Ni3)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. There are two shorter (2.79 Å) and four longer (2.80 Å) Er–Co bond lengths. There are eight shorter (3.11 Å) and four longer (3.15 Å) Er–Ni bond lengths. Sm is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. There are four shorter (2.83 Å) and two longer (2.85 Å) Sm–Co bond lengths. There are four shorter (3.15 Å) and eight longer (3.16 Å) Sm–Ni bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one Er, two equivalent Sm, and six Ni atoms. There are four shorter (2.43 Å) and two longer (2.44 Å) Co–Ni bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Er, one Sm, and six Ni atoms. There are two shorter (2.40 Å) and four longer (2.44 Å) Co–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Sm, four equivalent Co, and four equivalent Ni atoms to form NiSm4Co4Ni4 cuboctahedra that share corners with sixteen NiSm2Er2Co4Ni4 cuboctahedra, edges with ten NiSm2Er2Co4Ni4 cuboctahedra, and faces with ten NiSm4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent Er, four equivalent Co, and four equivalent Ni atoms to form NiEr4Co4Ni4 cuboctahedra that share corners with sixteen NiSm2Er2Co4Ni4 cuboctahedra, edges with ten NiSm2Er2Co4Ni4 cuboctahedra, and faces with ten NiEr4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.42 Å. In the third Ni site, Ni is bonded to two equivalent Er, two equivalent Sm, four Co, and four Ni atoms to form a mixture of edge, face, and corner-sharing NiSm2Er2Co4Ni4 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.47 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdErCo4 by Materials Project

ErGdCo4 is Cubic Laves-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Gd and twelve Co atoms. There are three shorter (3.08 Å) and one longer (3.10 Å) Er–Gd bond lengths. There are a spread of Er–Co bond distances ranging from 2.94–2.98 Å. Gd is bonded in a 12-coordinate geometry to four equivalent Er and twelve Co atoms. There are a spread of Gd–Co bond distances ranging from 2.94–2.98 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Er, three equivalent Gd, and six Co atoms to form a mixture of face, edge, and corner-sharing CoGd3Er3Co6 cuboctahedra. There are four shorter (2.51 Å) and two longer (2.53 Å) Co–Co bond lengths. In the second Co site, Co is bonded to three equivalent Er, three equivalent Gd, and six Co atoms to form a mixture of face, edge, and corner-sharing CoGd3Er3Co6 cuboctahedra. All Co–Co bond lengths are 2.53 Å. In the third Co site, Co is bonded to three equivalent Er, three equivalent Gd, and six Co atoms to form a mixture of face, edge, and corner-sharing CoGd3Er3Co6 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.51 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3S2OF3 by Materials Project

Er3S2OF3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. Both Er–O bond lengths are 2.28 Å. There are a spread of Er–F bond distances ranging from 2.28–2.34 Å. In the second Er3+ site, Er3+ is bonded in a 2-coordinate geometry to five S2-, one O2-, and one F1- atom. There are a spread of Er–S bond distances ranging from 2.75–2.91 Å. The Er–O bond length is 2.15 Å. The Er–F bond length is 2.28 Å. In the third Er3+ site, Er3+ is bonded in a 2-coordinate geometry to five S2- and two F1- atoms. There are a spread of Er–S bond distances ranging from 2.72–2.86 Å. Both Er–F bond lengths are 2.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Er3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Er3+ atoms. O2- is bonded in a 3-coordinate geometry to three Er3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Er3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Er3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Er7S12 by Materials Project

K3Er7S12 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.31–3.46 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.46 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.11–3.61 Å. There are seven inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Er–S bond distances ranging from 2.67–2.84 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Er–S bond distances ranging from 2.68–2.87 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Er–S bond distances ranging from 2.70–2.78 Å. In the fourth Er3+ site, Er3+ is bonded to six S2- atoms to form edge-sharing ErS6 octahedra. There are a spread of Er–S bond distances ranging from 2.66–2.86 Å. In the fifth Er3+ site, Er3+ is bonded to six S2- atoms to form edge-sharing ErS6 octahedra. There are a spread of Er–S bond distances ranging from 2.70–2.82 Å. In the sixth Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Er–S bond distances ranging from 2.67–2.83 Å. In the seventh Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Er–S bond distances ranging from 2.67–2.82 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to five Er3+ atoms to form SEr5 square pyramids that share corners with two equivalent SK3Er3 octahedra, corners with four SK2Er3 trigonal bipyramids, an edgeedge with one SK3Er3 octahedra, edges with four SK2Er3 square pyramids, and edges with three SK2Er3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the second S2- site, S2- is bonded to five Er3+ atoms to form SEr5 square pyramids that share corners with two equivalent SK3Er3 octahedra, corners with four SK2Er3 trigonal bipyramids, edges with two equivalent SEr5 square pyramids, and edges with three SKEr4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 79°. In the third S2- site, S2- is bonded to two equivalent K1+ and three Er3+ atoms to form distorted SK2Er3 trigonal bipyramids that share corners with four SEr5 square pyramids, corners with three SKEr4 trigonal bipyramids, an edgeedge with one SEr5 square pyramid, and edges with four SK2Er3 trigonal bipyramids. In the fourth S2- site, S2- is bonded to three K1+ and three Er3+ atoms to form distorted SK3Er3 octahedra that share corners with four SEr5 square pyramids, corners with five SK2Er3 trigonal bipyramids, edges with two equivalent SK3Er3 octahedra, edges with three SK2Er3 square pyramids, and an edgeedge with one SK2Er3 trigonal bipyramid. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Er3+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three K1+ and three Er3+ atoms. In the seventh S2- site, S2- is bonded to two equivalent K1+ and three Er3+ atoms to form SK2Er3 square pyramids that share corners with two equivalent SKEr4 trigonal bipyramids, edges with two equivalent SK3Er3 octahedra, edges with four SK2Er3 square pyramids, and an edgeedge with one SKEr4 trigonal bipyramid. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Er3+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Er3+ atoms. In the tenth S2- site, S2- is bonded to two equivalent K1+ and three Er3+ atoms to form distorted SK2Er3 trigonal bipyramids that share corners with two equivalent SK3Er3 octahedra, corners with four SEr5 square pyramids, an edgeedge with one SK3Er3 octahedra, an edgeedge with one SEr5 square pyramid, and edges with six SK2Er3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. In the eleventh S2- site, S2- is bonded to one K1+ and four Er3+ atoms to form distorted SKEr4 trigonal bipyramids that share corners with two equivalent SK3Er3 octahedra, corners with two equivalent SK2Er3 square pyramids, corners with four SKEr4 trigonal bipyramids, edges with three SK2Er3 square pyramids, and edges with two equivalent SK2Er3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 37°. In the twelfth S2- site, S2- is bonded to one K1+ and four Er3+ atoms to form distorted SKEr4 trigonal bipyramids that share a cornercorner with one SK3Er3 octahedra, corners with five SKEr4 trigonal bipyramids, and edges with two equivalent SEr5 square pyramids. The corner-sharing octahedral tilt angles are 10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMn3(FeSn2)3 by Materials Project

ErMn3(FeSn2)3 crystallizes in the hexagonal P6mm space group. The structure is three-dimensional. Er is bonded to six equivalent Fe and eight Sn atoms to form distorted ErFe6Sn8 hexagonal bipyramids that share faces with twelve equivalent FeEr2Fe4Sn6 cuboctahedra and faces with six equivalent ErFe6Sn8 hexagonal bipyramids. All Er–Fe bond lengths are 3.53 Å. There are a spread of Er–Sn bond distances ranging from 3.02–3.15 Å. Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.73–2.84 Å. Fe is bonded to two equivalent Er, four equivalent Fe, and six Sn atoms to form distorted FeEr2Fe4Sn6 cuboctahedra that share corners with four equivalent FeEr2Fe4Sn6 cuboctahedra, edges with two equivalent FeEr2Fe4Sn6 cuboctahedra, faces with eight equivalent FeEr2Fe4Sn6 cuboctahedra, and faces with four equivalent ErFe6Sn8 hexagonal bipyramids. All Fe–Fe bond lengths are 2.73 Å. There are a spread of Fe–Sn bond distances ranging from 2.73–2.84 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to one Er, six equivalent Mn, and one Sn atom. The Sn–Sn bond length is 2.97 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to one Er, six equivalent Fe, and one Sn atom. In the third Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Er, three equivalent Mn, and three equivalent Fe atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to three equivalent Mn and three equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmErFe17 by Materials Project

ErSmFe17 crystallizes in the trigonal R3m 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 3.02–3.27 Å. Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.03–3.28 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to one Er, two equivalent Sm, and nine Fe atoms to form FeSm2ErFe9 cuboctahedra that share corners with fifteen FeSm2ErFe9 cuboctahedra, edges with eight FeSmEr2Fe9 cuboctahedra, and faces with ten FeSm2ErFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. In the second Fe site, Fe is bonded to two equivalent Er, one Sm, and nine Fe atoms to form FeSmEr2Fe9 cuboctahedra that share corners with fifteen FeSm2ErFe9 cuboctahedra, edges with eight FeSmEr2Fe9 cuboctahedra, and faces with ten FeSm2ErFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. In the third Fe site, Fe is bonded to one Er, one Sm, and ten Fe atoms to form FeSmErFe10 cuboctahedra that share corners with fourteen FeSmEr2Fe9 cuboctahedra, edges with six FeSmEr2Fe9 cuboctahedra, and faces with ten FeSm2ErFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Sm, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.77 Å. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. The Fe–Fe bond length is 2.40 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms.

36 MATERIALS SCIENCE↗