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DOE OSTI2020

Materials Data on Er4(Al8Pt3)3 by Materials Project

Er4Pt9Al24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to six Pt and eleven Al atoms. There are a spread of Er–Pt bond distances ranging from 3.28–3.54 Å. There are a spread of Er–Al bond distances ranging from 3.06–3.21 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to six Pt and eleven Al atoms. There are a spread of Er–Pt bond distances ranging from 3.28–3.53 Å. There are a spread of Er–Al bond distances ranging from 3.07–3.21 Å. There are five inequivalent Pt sites. In the first Pt site, Pt is bonded in a 8-coordinate geometry to two Er and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.51–2.76 Å. In the second Pt site, Pt is bonded in a 8-coordinate geometry to four Er and eight Al atoms. There are four shorter (2.58 Å) and four longer (2.62 Å) Pt–Al bond lengths. In the third Pt site, Pt is bonded in a 8-coordinate geometry to four Er and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.55–2.64 Å. In the fourth Pt site, Pt is bonded in a 8-coordinate geometry to two Er and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.52–2.76 Å. In the fifth Pt site, Pt is bonded in a 10-coordinate geometry to two Er and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.51–2.76 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two Er and two Pt atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three Er and three Pt atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two Er and two Pt atoms. In the fourth Al site, Al is bonded in a 3-coordinate geometry to two Er and three Pt atoms. In the fifth Al site, Al is bonded in a 2-coordinate geometry to two Er and two Pt atoms. In the sixth Al site, Al is bonded in a 3-coordinate geometry to two Er and three Pt atoms. In the seventh Al site, Al is bonded to one Er and four Pt atoms to form a mixture of distorted edge and corner-sharing AlErPt4 tetrahedra. In the eighth Al site, Al is bonded to one Er and four Pt atoms to form a mixture of distorted edge and corner-sharing AlErPt4 tetrahedra. In the ninth Al site, Al is bonded in a 3-coordinate geometry to three Er and three Pt atoms. In the tenth Al site, Al is bonded in a 3-coordinate geometry to two Er and three Pt atoms. In the eleventh Al site, Al is bonded to four Pt atoms to form a mixture of distorted edge and corner-sharing AlPt4 tetrahedra. In the twelfth Al site, Al is bonded in a 3-coordinate geometry to two Er and three Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er21(In2Rh5)2 by Materials Project

Er21(Rh5In2)2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to three Rh and three equivalent In atoms. There are a spread of Er–Rh bond distances ranging from 2.76–2.94 Å. There are a spread of Er–In bond distances ranging from 3.14–3.60 Å. In the second Er site, Er is bonded to four equivalent In atoms to form edge-sharing ErIn4 tetrahedra. All Er–In bond lengths are 3.04 Å. In the third Er site, Er is bonded to four Rh and two equivalent In atoms to form distorted ErIn2Rh4 octahedra that share an edgeedge with one ErIn2Rh4 octahedra and an edgeedge with one ErIn4 tetrahedra. There are two shorter (3.01 Å) and two longer (3.04 Å) Er–Rh bond lengths. Both Er–In bond lengths are 3.29 Å. In the fourth Er site, Er is bonded in a 4-coordinate geometry to four Rh atoms. There are two shorter (2.73 Å) and two longer (2.95 Å) Er–Rh bond lengths. In the fifth Er site, Er is bonded in a 4-coordinate geometry to five Rh and one In atom. There are a spread of Er–Rh bond distances ranging from 2.93–3.43 Å. The Er–In bond length is 3.44 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to eight Er and one In atom. The Rh–In bond length is 3.25 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Er atoms. In the third Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Er atoms. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to eight Er atoms. In the fifth Rh site, Rh is bonded in a 10-coordinate geometry to eight equivalent Er atoms. In is bonded in a 11-coordinate geometry to ten Er and one Rh atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4Zn5Ge6 by Materials Project

Er4Zn5Ge6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 10-coordinate geometry to three Zn and seven Ge atoms. There are one shorter (3.16 Å) and two longer (3.27 Å) Er–Zn bond lengths. There are a spread of Er–Ge bond distances ranging from 3.02–3.17 Å. In the second Er site, Er is bonded to six Ge atoms to form distorted ErGe6 octahedra that share a cornercorner with one ErGe6 octahedra, a cornercorner with one ZnGe4 tetrahedra, edges with four ErGe6 octahedra, and edges with two equivalent ZnGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Er–Ge bond distances ranging from 2.88–2.94 Å. In the third Er site, Er is bonded to six Ge atoms to form distorted ErGe6 octahedra that share a cornercorner with one ErGe6 octahedra, a cornercorner with one ZnGe4 tetrahedra, edges with four ErGe6 octahedra, and edges with two equivalent ZnGe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Er–Ge bond distances ranging from 2.93–3.02 Å. In the fourth Er site, Er is bonded in a 11-coordinate geometry to five Zn and six Ge atoms. There are a spread of Er–Zn bond distances ranging from 3.04–3.12 Å. There are a spread of Er–Ge bond distances ranging from 3.02–3.12 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Er and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.52–2.75 Å. In the second Zn site, Zn is bonded to four Ge atoms to form distorted ZnGe4 tetrahedra that share corners with two ErGe6 octahedra, corners with two equivalent ZnGe4 tetrahedra, and edges with four ErGe6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Zn–Ge bond distances ranging from 2.55–2.66 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Er and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.52–2.74 Å. In the fourth Zn site, Zn is bonded in a 4-coordinate geometry to two Er and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.54–2.64 Å. In the fifth Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Er and four Ge atoms. There are two shorter (2.51 Å) and two longer (2.60 Å) Zn–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded to three Er and four Zn atoms to form distorted edge-sharing GeEr3Zn4 pentagonal bipyramids. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Er, one Zn, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the third Ge site, Ge is bonded to three Er and four Zn atoms to form distorted edge-sharing GeEr3Zn4 pentagonal bipyramids. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two Zn, and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four Er and five Zn atoms. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Er and four Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErIn2Pd by Materials Project

ErPdIn2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 2-coordinate geometry to four Pd and nine In atoms. There are a spread of Er–Pd bond distances ranging from 3.08–3.68 Å. There are a spread of Er–In bond distances ranging from 3.14–3.46 Å. In the second Er site, Er is bonded in a 3-coordinate geometry to four Pd and eight In atoms. There are a spread of Er–Pd bond distances ranging from 3.06–3.26 Å. There are a spread of Er–In bond distances ranging from 3.19–3.55 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to four equivalent Pd and eight In atoms. All Er–Pd bond lengths are 3.23 Å. There are four shorter (3.28 Å) and four longer (3.35 Å) Er–In bond lengths. In the fourth Er site, Er is bonded in a 4-coordinate geometry to four equivalent Pd and eight In atoms. All Er–Pd bond lengths are 2.96 Å. There are four shorter (3.34 Å) and four longer (3.37 Å) Er–In bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to four Er and six In atoms. There are a spread of Pd–In bond distances ranging from 2.78–2.90 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to two equivalent Er and eight In atoms. There are four shorter (2.81 Å) and four longer (2.86 Å) Pd–In bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to five Er and five In atoms. There are two shorter (2.81 Å) and three longer (2.87 Å) Pd–In bond lengths. There are four inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to six Er, three Pd, and two equivalent In atoms. Both In–In bond lengths are 3.17 Å. In the second In site, In is bonded in a 3-coordinate geometry to five Er and three Pd atoms. In the third In site, In is bonded in a 7-coordinate geometry to four Er, three Pd, and one In atom. In the fourth In site, In is bonded in a 3-coordinate geometry to two equivalent Er and three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Fe12P7 by Materials Project

Er2Fe12P7 crystallizes in the monoclinic Pm 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 twelve Fe and six P atoms. There are a spread of Er–Fe bond distances ranging from 2.97–3.15 Å. All Er–P bond lengths are 2.85 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to nine Fe and six P atoms. There are a spread of Er–Fe bond distances ranging from 2.95–3.07 Å. All Er–P bond lengths are 2.80 Å. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to three Er and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeEr3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.23–2.29 Å. In the second Fe site, Fe is bonded to three Er and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeEr3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.22–2.28 Å. In the third Fe site, Fe is bonded to three Er and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeEr3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.23–2.29 Å. In the fourth Fe site, Fe is bonded to one Er and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeErP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.28 Å. In the fifth Fe site, Fe is bonded to one Er and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeErP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.28 Å. In the sixth Fe site, Fe is bonded to one Er and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeErP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.28 Å. In the seventh Fe site, Fe is bonded to three Er and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeEr3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.25–2.31 Å. In the eighth Fe site, Fe is bonded to three Er and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeEr3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.31 Å. In the ninth Fe site, Fe is bonded to three Er and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeEr3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.31 Å. In the tenth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.27–2.54 Å. In the eleventh Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.27–2.54 Å. In the twelfth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.27–2.54 Å. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Fe atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Fe atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Fe atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Fe atoms. In the seventh P site, P is bonded in a 3-coordinate geometry to nine Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Ga8Ni3 by Materials Project

Er3Ni3Ga8 is beta Plutonium-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 9-coordinate geometry to four Ni and ten Ga atoms. There are two shorter (3.01 Å) and two longer (3.03 Å) Er–Ni bond lengths. There are a spread of Er–Ga bond distances ranging from 3.06–3.19 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to two equivalent Ni and twelve Ga atoms. Both Er–Ni bond lengths are 3.16 Å. There are a spread of Er–Ga bond distances ranging from 2.98–3.18 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to six Ni and ten Ga atoms. There are a spread of Er–Ni bond distances ranging from 3.01–3.19 Å. There are a spread of Er–Ga bond distances ranging from 3.05–3.51 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four Er, one Ni, and four Ga atoms. The Ni–Ni bond length is 2.45 Å. There are a spread of Ni–Ga bond distances ranging from 2.42–2.46 Å. In the second Ni site, Ni is bonded in a 5-coordinate geometry to four Er and five Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.33–2.45 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to four Er, one Ni, and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.43–2.49 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Er, one Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.89 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four Er, two Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.82–2.92 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Er, two equivalent Ni, and four Ga atoms. There are one shorter (2.67 Å) and one longer (2.91 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Ni, and five Ga atoms. There are two shorter (2.65 Å) and one longer (2.87 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 3-coordinate geometry to four Er, three Ni, and three Ga atoms. The Ga–Ga bond length is 2.93 Å. In the sixth Ga site, Ga is bonded in a 3-coordinate geometry to four Er, three Ni, and three Ga atoms. The Ga–Ga bond length is 3.00 Å. In the seventh Ga site, Ga is bonded to four Er and eight Ga atoms to form face-sharing GaEr4Ga8 cuboctahedra. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Ni, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er10In20Ni9 by Materials Project

Er10Ni9In20 is beta Plutonium-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to four equivalent Ni and eight In atoms. All Er–Ni bond lengths are 3.03 Å. There are four shorter (3.25 Å) and four longer (3.28 Å) Er–In bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to four equivalent Ni and eight In atoms. All Er–Ni bond lengths are 3.01 Å. There are four shorter (3.21 Å) and four longer (3.35 Å) Er–In bond lengths. In the third Er site, Er is bonded in a 2-coordinate geometry to three Ni and nine In atoms. There are two shorter (2.90 Å) and one longer (3.31 Å) Er–Ni bond lengths. There are a spread of Er–In bond distances ranging from 3.07–3.38 Å. In the fourth Er site, Er is bonded in a 12-coordinate geometry to four Ni and ten In atoms. There are a spread of Er–Ni bond distances ranging from 3.03–3.43 Å. There are a spread of Er–In bond distances ranging from 3.15–3.66 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to five Er and five In atoms. There are a spread of Ni–In bond distances ranging from 2.72–2.81 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.63 Å) and four longer (2.91 Å) Ni–In bond lengths. In the third Ni site, Ni is bonded in a 10-coordinate geometry to four Er and six In atoms. There are a spread of Ni–In bond distances ranging from 2.67–2.95 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to five Er, three Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.16–3.29 Å. In the second In site, In is bonded in a 9-coordinate geometry to six Er and three Ni atoms. In the third In site, In is bonded in a 11-coordinate geometry to four Er, three Ni, and two equivalent In atoms. In the fourth In site, In is bonded in a 2-coordinate geometry to four Er, two Ni, and one In atom. In the fifth In site, In is bonded in a 6-coordinate geometry to four Er and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5Ga2As by Materials Project

Er5Ga2As crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to four Ga and two equivalent As atoms. There are a spread of Er–Ga bond distances ranging from 3.02–3.06 Å. There are one shorter (3.06 Å) and one longer (3.08 Å) Er–As bond lengths. In the second Er site, Er is bonded in a 3-coordinate geometry to three Ga and two equivalent As atoms. There are one shorter (2.91 Å) and two longer (3.47 Å) Er–Ga bond lengths. There are one shorter (2.92 Å) and one longer (3.09 Å) Er–As bond lengths. In the third Er site, Er is bonded in a 3-coordinate geometry to three Ga and two equivalent As atoms. There are one shorter (3.02 Å) and two longer (3.47 Å) Er–Ga bond lengths. Both Er–As bond lengths are 2.89 Å. In the fourth Er site, Er is bonded in a 5-coordinate geometry to three Ga and two equivalent As atoms. There are a spread of Er–Ga bond distances ranging from 2.92–3.06 Å. Both Er–As bond lengths are 3.46 Å. In the fifth Er site, Er is bonded in a 3-coordinate geometry to five Ga atoms. There are a spread of Er–Ga bond distances ranging from 2.93–3.48 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to nine Er atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Er atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to nine Er atoms. As is bonded in a 9-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Ga17Pd5 by Materials Project

Er6Pd5Ga17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded to twelve Ga atoms to form distorted ErGa12 cuboctahedra that share an edgeedge with one PdEr4Ga4Pd4 cuboctahedra, an edgeedge with one GaEr4Ga4Pd4 cuboctahedra, and faces with two equivalent ErGa12 cuboctahedra. There are a spread of Er–Ga bond distances ranging from 3.16–3.22 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to two equivalent Pd and twelve Ga atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Er–Pd bond lengths. There are a spread of Er–Ga bond distances ranging from 3.04–3.44 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to four Pd and nine Ga atoms. There are a spread of Er–Pd bond distances ranging from 3.06–3.20 Å. There are a spread of Er–Ga bond distances ranging from 3.07–3.42 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to two equivalent Er, two equivalent Pd, and six Ga atoms. Both Pd–Pd bond lengths are 2.88 Å. There are a spread of Pd–Ga bond distances ranging from 2.53–2.69 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Er and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.63–2.77 Å. In the third Pd site, Pd is bonded to four equivalent Er, four equivalent Pd, and four Ga atoms to form distorted PdEr4Ga4Pd4 cuboctahedra that share edges with two equivalent ErGa12 cuboctahedra and faces with two equivalent PdEr4Ga4Pd4 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.64 Å) Pd–Ga bond lengths. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Er, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.72 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three Er, three Pd, and three equivalent Ga atoms. There are two shorter (2.63 Å) and one longer (2.70 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Er, three Pd, and three Ga atoms. There are two shorter (2.62 Å) and one longer (2.74 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Er, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.70 Å. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.55 Å. In the sixth Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.54 Å. In the seventh Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Pd, and four Ga atoms. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Pd, and four Ga atoms. In the ninth Ga site, Ga is bonded to four equivalent Er, four equivalent Pd, and four Ga atoms to form distorted GaEr4Ga4Pd4 cuboctahedra that share edges with two equivalent ErGa12 cuboctahedra and faces with two equivalent GaEr4Ga4Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4Co3 by Materials Project

Er4Co3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Er–Co bond distances ranging from 2.84–3.02 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Er–Co bond distances ranging from 2.84–3.01 Å. In the third Er site, Er is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Er–Co bond distances ranging from 2.84–3.01 Å. In the fourth Er site, Er is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Er–Co bond distances ranging from 2.78–3.07 Å. In the fifth Er site, Er is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Er–Co bond distances ranging from 2.77–3.07 Å. In the sixth Er site, Er is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Er–Co bond distances ranging from 2.77–3.07 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six Er and three Co atoms. All Co–Co bond lengths are 2.34 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Er and one Co atom. In the third Co site, Co is bonded in a 9-coordinate geometry to eight Er and one Co atom. In the fourth Co site, Co is bonded in a 9-coordinate geometry to eight Er and one Co atom. In the fifth Co site, Co is bonded in a 6-coordinate geometry to six Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er12Co7 by Materials Project

Er12Co7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to five Co atoms. There are a spread of Er–Co bond distances ranging from 2.85–3.08 Å. In the second Er site, Er is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Er–Co bond distances ranging from 2.74–2.92 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to five Co atoms. There are a spread of Er–Co bond distances ranging from 2.78–3.43 Å. In the fourth Er site, Er is bonded in a 5-coordinate geometry to five Co atoms. There are a spread of Er–Co bond distances ranging from 2.79–3.33 Å. In the fifth Er site, Er is bonded to five Co atoms to form distorted corner-sharing ErCo5 tetrahedra. There are a spread of Er–Co bond distances ranging from 2.71–3.50 Å. In the sixth Er site, Er is bonded in a 5-coordinate geometry to five Co atoms. There are a spread of Er–Co bond distances ranging from 2.72–3.09 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Er and one Co atom. The Co–Co bond length is 2.31 Å. In the second Co site, Co is bonded in a body-centered cubic geometry to eight Er atoms. In the third Co site, Co is bonded in a 10-coordinate geometry to nine Er and one Co atom. In the fourth Co site, Co is bonded in a 8-coordinate geometry to eight Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4Ga21Ni10 by Materials Project

Er4Ni10Ga21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to four Ni and eleven Ga atoms. There are two shorter (3.09 Å) and two longer (3.15 Å) Er–Ni bond lengths. There are a spread of Er–Ga bond distances ranging from 2.86–3.41 Å. In the second Er site, Er is bonded in a 2-coordinate geometry to four Ni and eleven Ga atoms. There are two shorter (2.98 Å) and two longer (3.08 Å) Er–Ni bond lengths. There are a spread of Er–Ga bond distances ranging from 2.88–3.48 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Er, one Ni, and seven Ga atoms. The Ni–Ni bond length is 2.76 Å. There are a spread of Ni–Ga bond distances ranging from 2.39–2.58 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.48–2.59 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Er, one Ni, and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.46–2.56 Å. In the fourth Ni site, 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 2.36–2.55 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Er and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.45–2.73 Å. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one Er, four Ni, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–2.87 Å. In the second Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Er, three Ni, and one Ga atom. The Ga–Ga bond length is 2.66 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to three Er, three Ni, and three Ga atoms. There are one shorter (2.70 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 3-coordinate geometry to one Er, four Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.90 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to three Er, four Ni, and five Ga atoms. In the sixth Ga site, Ga is bonded in a 5-coordinate geometry to two Er, five Ni, and two Ga atoms. The Ga–Ga bond length is 2.81 Å. In the seventh Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Er, three Ni, and two Ga atoms. There are one shorter (2.62 Å) and one longer (2.77 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to two Er, three Ni, and four Ga atoms. There are two shorter (2.92 Å) and two longer (3.09 Å) Ga–Ga bond lengths. In the ninth Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. In the tenth Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Er, three equivalent Ni, and six Ga atoms. Both Ga–Ga bond lengths are 2.88 Å. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Er, four Ni, and five Ga atoms. Both Ga–Ga bond lengths are 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er9(FeGe)10 by Materials Project

Er9(FeGe)10 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to four equivalent Fe and seven Ge atoms. There are two shorter (3.09 Å) and two longer (3.25 Å) Er–Fe bond lengths. There are a spread of Er–Ge bond distances ranging from 2.92–3.08 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to five Fe and six Ge atoms. There are one shorter (2.95 Å) and four longer (3.13 Å) Er–Fe bond lengths. There are a spread of Er–Ge bond distances ranging from 2.82–3.09 Å. In the third Er site, Er is bonded in a 6-coordinate geometry to four equivalent Fe and six Ge atoms. All Er–Fe bond lengths are 3.15 Å. There are a spread of Er–Ge bond distances ranging from 2.89–3.21 Å. In the fourth Er site, Er is bonded in a 6-coordinate geometry to twelve Fe and two equivalent Ge atoms. There are four shorter (2.98 Å) and eight longer (3.20 Å) Er–Fe bond lengths. Both Er–Ge bond lengths are 2.93 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to five Er, three Fe, and four Ge atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.73 Å. There are a spread of Fe–Ge bond distances ranging from 2.47–2.56 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Er, five Fe, and two equivalent Ge atoms. The Fe–Fe bond length is 2.61 Å. Both Fe–Ge bond lengths are 2.64 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to eight Er and two equivalent Ge atoms. There are one shorter (2.67 Å) and one longer (2.68 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Er and four equivalent Fe atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Er and four equivalent Fe atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to four Er and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Ga15Ru4 by Materials Project

Er3Ru4Ga15 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 12-coordinate geometry to four Ru and twelve Ga atoms. There are two shorter (3.34 Å) and two longer (3.35 Å) Er–Ru bond lengths. There are a spread of Er–Ga bond distances ranging from 2.97–3.25 Å. In the second Er site, Er is bonded to twelve Ga atoms to form distorted face-sharing ErGa12 cuboctahedra. There are a spread of Er–Ga bond distances ranging from 3.00–3.13 Å. In the third Er site, Er is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Er–Ga bond distances ranging from 2.99–3.08 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to one Er and eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.51–2.71 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to one Er and nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.54–2.78 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three Er, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–2.90 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two Er, two equivalent Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.96 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Er, two Ru, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.84–2.99 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to three Er, two Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.99 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two Er, two equivalent Ru, and five Ga atoms. There are one shorter (2.67 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to one Er, three Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.89 Å. In the seventh Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Er, two equivalent Ru, and four Ga atoms. The Ga–Ga bond length is 2.52 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to one Er, two equivalent Ru, and seven Ga atoms. The Ga–Ga bond length is 2.66 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to two Er, two equivalent Ru, and five Ga atoms. Both Ga–Ga bond lengths are 2.78 Å. In the tenth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Er, two Ru, and six Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4Fe34C3 by Materials Project

Er4Fe34C3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Er–Fe bond distances ranging from 3.03–3.36 Å. There are one shorter (2.49 Å) and one longer (2.50 Å) Er–C bond lengths. In the second Er site, Er is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Er–Fe bond distances ranging from 3.00–3.31 Å. The Er–C bond length is 2.52 Å. There are eighteen 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 2.40–2.78 Å. In the second 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 2.61–2.77 Å. In the third Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.56 Å. The Fe–C bond length is 1.92 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.57 Å. The Fe–C bond length is 1.92 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.57 Å. The Fe–C bond length is 1.92 Å. In the sixth Fe site, Fe is bonded to three equivalent Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with thirteen FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with seven FeEr2Fe10 cuboctahedra, faces with ten FeEr2Fe10 cuboctahedra, and a faceface with one CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.63 Å. In the seventh Fe site, Fe is bonded to three equivalent Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with ten FeEr2Fe10 cuboctahedra, corners with four CEr2Fe4 octahedra, edges with four FeEr2Fe10 cuboctahedra, faces with five FeEr2Fe10 cuboctahedra, and faces with two CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.60 Å. In the eighth Fe site, Fe is bonded to three equivalent Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with thirteen FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with six FeEr2Fe10 cuboctahedra, faces with ten FeEr2Fe10 cuboctahedra, and a faceface with one CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.61 Å. In the ninth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.48 Å. The Fe–C bond length is 1.86 Å. In the tenth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.41–2.48 Å. The Fe–C bond length is 1.85 Å. In the eleventh Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.46 Å. The Fe–C bond length is 1.86 Å. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.51 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er and ten Fe atoms. Both Fe–Fe bond lengths are 2.44 Å. In the fourteenth Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form distorted FeEr2Fe10 cuboctahedra that share corners with nine FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with three FeEr2Fe10 cuboctahedra, an edgeedge with one CEr2Fe4 octahedra, and faces with twelve FeEr2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are one shorter (2.43 Å) and one longer (2.44 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with eight FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with two equivalent FeEr3Fe9 cuboctahedra, faces with six FeEr2Fe10 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. In the sixteenth Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with eight FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with six FeEr3Fe9 cuboctahedra, and faces with ten FeEr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. In the seventeenth Fe site, Fe is bonded to two Er and ten Fe atoms to form distorted FeEr2Fe10 cuboctahedra that share corners with ten FeEr2Fe10 cuboctahedra, a cornercorner with one CEr2Fe4 octahedra, edges with four FeEr3Fe9 cuboctahedra, faces with eight FeEr2Fe10 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. In the eighteenth Fe site, Fe is bonded to two Er and ten Fe atoms to form distorted FeEr2Fe10 cuboctahedra that share corners with thirteen FeEr2Fe10 cuboctahedra, edges with three FeEr3Fe9 cuboctahedra, faces with nine FeEr2Fe10 cuboctahedra, and faces with three CEr2Fe4 octahedra. There are two inequivalent C sites. In the first C site, C is bonded to two Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with ten FeEr2Fe10 cuboctahedra, a cornercorner with one CEr2Fe4 octahedra, an edgeedge with one FeEr2Fe10 cuboctahedra, and faces with seven FeEr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°. In the second C site, C is bonded to two equivalent Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with six FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, and faces with six FeEr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErGePd by Materials Project

ErPdGe crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. All Er–Pd bond lengths are 3.11 Å. There are four shorter (3.07 Å) and two longer (3.21 Å) Er–Ge bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Er–Pd bond distances ranging from 2.95–3.19 Å. There are a spread of Er–Ge bond distances ranging from 3.02–3.28 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.19 Å) and four longer (3.24 Å) Er–Pd bond lengths. There are two shorter (2.98 Å) and four longer (3.01 Å) Er–Ge bond lengths. In the fourth Er site, Er is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Er–Pd bond distances ranging from 3.04–3.14 Å. There are a spread of Er–Ge bond distances ranging from 3.07–3.21 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Er and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.57–2.74 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Er and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.55–2.92 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Er, one Pd, and three Ge atoms. The Pd–Pd bond length is 2.99 Å. There are two shorter (2.54 Å) and one longer (2.57 Å) Pd–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Er, three Pd, and one Ge atom. The Ge–Ge bond length is 2.74 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Er and four Pd atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Er and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Ni7B2 by Materials Project

Er3Ni7B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to one Er and twelve Ni atoms. The Er–Er bond length is 3.10 Å. There are a spread of Er–Ni bond distances ranging from 2.95–3.02 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to one Er and twelve Ni atoms. The Er–Er bond length is 3.10 Å. There are a spread of Er–Ni bond distances ranging from 2.95–3.02 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to two Er, twelve equivalent Ni, and six B atoms. All Er–Ni bond lengths are 2.91 Å. All Er–B bond lengths are 2.91 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to five Er, one Ni, and two B atoms. The Ni–Ni bond length is 2.56 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded to six Er and six equivalent Ni atoms to form edge-sharing NiEr6Ni6 cuboctahedra. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Er and six equivalent Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Er and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba17Er16Zn8Pt4O57 by Materials Project

Ba17Er16Pt4Zn8O57 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.10 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.26 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.34 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.33 Å. In the fifth Ba site, Ba is bonded in a distorted q6 geometry to ten O atoms. There are two shorter (2.87 Å) and eight longer (2.93 Å) Ba–O bond lengths. There are four inequivalent Er sites. In the first Er site, Er is bonded to seven O atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, edges with three ErO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Er–O bond distances ranging from 2.27–2.39 Å. In the second Er site, Er is bonded to seven O atoms to form distorted ErO7 pentagonal bipyramids that share a cornercorner with one ErO7 pentagonal bipyramid, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one ErO7 pentagonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent ErO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.28–2.43 Å. In the third Er site, Er is bonded to seven O atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent ErO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Er–O bond distances ranging from 2.22–2.53 Å. In the fourth Er site, Er is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Er–O bond distances ranging from 2.29–2.47 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent ErO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two ErO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.05–2.11 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Zn–O bond distances ranging from 1.96–2.15 Å. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with four ErO7 pentagonal bipyramids and edges with two equivalent ErO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.98–2.16 Å. There are ten inequivalent O sites. In the first O site, O is bonded to two Ba, three Er, and one Zn atom to form distorted OBa2Er3Zn octahedra that share corners with ten OBa4ErZn octahedra, edges with two equivalent OBa2Er3Zn octahedra, and faces with four OBa2Er4 octahedra. The corner-sharing octahedra tilt angles range from 0–76°. In the second O site, O is bonded to three Ba, one Er, one Pt, and one Zn atom to form distorted OBa3ErZnPt octahedra that share corners with eight OBa4ErZn octahedra and faces with five OBa5Zn octahedra. The corner-sharing octahedra tilt angles range from 47–58°. In the third O site, O is bonded in a 4-coordinate geometry to two Ba, three Er, and one Zn atom. In the fourth O site, O is bonded to four Ba, one Er, and one Pt atom to form distorted OBa4ErPt octahedra that share corners with eight OBa4ErZn octahedra, edges with five OBa4ErZn octahedra, and faces with two equivalent OBa3ErZnPt octahedra. The corner-sharing octahedra tilt angles range from 3–59°. In the fifth O site, O is bonded in a 6-coordinate geometry to three Ba, two Er, and one Pt atom. In the sixth O site, O is bonded to four Ba, one Er, and one Zn atom to form distorted OBa4ErZn octahedra that share corners with nine OBa4ErZn octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa2Er3Zn octahedra. The corner-sharing octahedra tilt angles range from 3–58°. In the seventh O site, O is bonded in a 4-coordinate geometry to two Ba, three Er, and one Zn atom. In the eighth O site, O is bonded to five Ba and one Zn atom to form distorted OBa5Zn octahedra that share corners with eight OBa5Zn octahedra, edges with eight OBa4ErZn octahedra, and faces with two equivalent OBa3ErZnPt octahedra. The corner-sharing octahedra tilt angles range from 13–55°. In the ninth O site, O is bonded to four equivalent Ba, one Er, and one Pt atom to form OBa4ErPt octahedra that share corners with nine OBa4ErPt octahedra, edges with five equivalent OBa4ErPt octahedra, and faces with two equivalent OBa3ErZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the tenth O site, O is bonded to two equivalent Ba and four equivalent Er atoms to form OBa2Er4 octahedra that share corners with ten OBa2Er4 octahedra and faces with eight equivalent OBa2Er3Zn octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗