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DOE OSTI2020

Materials Data on Er2(Al3Pd)3 by Materials Project

Er2(PdAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to six Pd and eleven Al atoms. There are a spread of Er–Pd bond distances ranging from 3.44–3.48 Å. There are a spread of Er–Al bond distances ranging from 3.05–3.19 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.56–2.67 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.55–2.66 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Er and two equivalent Pd atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Er, three Pd, and one Al atom. The Al–Al bond length is 2.87 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Er, three Pd, and five Al atoms. There are one shorter (2.80 Å) and two longer (2.85 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Pd, and two equivalent Al atoms.

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Materials Data on Nd3Er by Materials Project

ErNd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Nd atoms to form ErNd12 cuboctahedra that share corners with six equivalent ErNd12 cuboctahedra, corners with twelve equivalent NdNd8Er4 cuboctahedra, edges with eighteen NdNd8Er4 cuboctahedra, faces with eight ErNd12 cuboctahedra, and faces with twelve NdNd8Er4 cuboctahedra. There are six shorter (3.65 Å) and six longer (3.67 Å) Er–Nd bond lengths. In the second Er site, Er is bonded to twelve Nd atoms to form ErNd12 cuboctahedra that share corners with six equivalent ErNd12 cuboctahedra, corners with twelve equivalent NdNd8Er4 cuboctahedra, edges with eighteen NdNd8Er4 cuboctahedra, faces with eight ErNd12 cuboctahedra, and faces with twelve NdNd8Er4 cuboctahedra. There are six shorter (3.65 Å) and six longer (3.67 Å) Er–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four Er and eight Nd atoms to form NdNd8Er4 cuboctahedra that share corners with four equivalent ErNd12 cuboctahedra, corners with fourteen equivalent NdNd8Er4 cuboctahedra, edges with six ErNd12 cuboctahedra, edges with twelve NdNd8Er4 cuboctahedra, faces with four ErNd12 cuboctahedra, and faces with sixteen NdNd8Er4 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.64–3.71 Å. In the second Nd site, Nd is bonded to four Er and eight Nd atoms to form NdNd8Er4 cuboctahedra that share corners with four equivalent ErNd12 cuboctahedra, corners with fourteen equivalent NdNd8Er4 cuboctahedra, edges with six ErNd12 cuboctahedra, edges with twelve NdNd8Er4 cuboctahedra, faces with four ErNd12 cuboctahedra, and faces with sixteen NdNd8Er4 cuboctahedra. There are two shorter (3.65 Å) and two longer (3.69 Å) Nd–Nd bond lengths.

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Materials Data on Er2Mn12P7 by Materials Project

Er2Mn12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six equivalent P atoms. All Er–P bond lengths are 2.83 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six equivalent P atoms. All Er–P bond lengths are 2.83 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form a mixture of corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.31–2.36 Å. In the second Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.23–2.30 Å. In the third Mn site, Mn is bonded to four P atoms to form a mixture of corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.31–2.34 Å. In the fourth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.43–2.57 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Mn atoms. In the third P site, P is bonded in a 3-coordinate geometry to nine Mn atoms.

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Materials Data on ErAl by Materials Project

ErAl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 2-coordinate geometry to eight Al atoms. There are a spread of Er–Al bond distances ranging from 3.06–3.37 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to eight Al atoms. There are a spread of Er–Al bond distances ranging from 3.03–3.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to eight Er and four Al atoms to form a mixture of distorted edge, corner, and face-sharing AlEr8Al4 cuboctahedra. There are two shorter (2.73 Å) and two longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to eight Er and two equivalent Al atoms.

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Materials Data on Er2(Al3Rh)3 by Materials Project

Er2(RhAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to six Rh and eleven Al atoms. There are a spread of Er–Rh bond distances ranging from 3.42–3.46 Å. There are a spread of Er–Al bond distances ranging from 3.04–3.14 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Er and eight Al atoms. There are four shorter (2.55 Å) and four longer (2.62 Å) Rh–Al bond lengths. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.55–2.62 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Er and two equivalent Rh atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Er and three Rh atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Er and three Rh atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Er and two equivalent Rh atoms.

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Materials Data on Er2Al4CoGe2 by Materials Project

Er2CoAl4Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to four equivalent Al and five equivalent Ge atoms. All Er–Al bond lengths are 3.09 Å. All Er–Ge bond lengths are 2.93 Å. Co is bonded in a body-centered cubic geometry to eight Al atoms. All Co–Al bond lengths are 2.42 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Co, five Al, and two equivalent Ge atoms. There are one shorter (2.57 Å) and four longer (2.91 Å) Al–Al bond lengths. Both Al–Ge bond lengths are 2.80 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Co, five Al, and two equivalent Ge atoms. Both Al–Er bond lengths are 3.09 Å. Both Al–Co bond lengths are 2.42 Å. There are one shorter (2.57 Å) and four longer (2.91 Å) Al–Al bond lengths. Both Al–Ge bond lengths are 2.80 Å. In the third Al site, Al is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Co, five Al, and two equivalent Ge atoms. Both Al–Er bond lengths are 3.09 Å. The Al–Al bond length is 2.57 Å. Both Al–Ge bond lengths are 2.80 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Er and four Al atoms.

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Materials Data on KErP2O9 by Materials Project

KErP2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.71–3.22 Å. Er is bonded to seven O atoms to form distorted ErO7 pentagonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.25–2.56 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ErO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ErO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There is three shorter (1.53 Å) and one longer (1.65 Å) P–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one Er, and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Er, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Er, and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one K and one O atom. The O–O bond length is 2.02 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to one K, one Er, and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one K, one Er, and one O atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one K, one Er, and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one K, one Er, and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two P atoms.

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Materials Data on DyErFe14B by Materials Project

ErDyFe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Er–Fe bond distances ranging from 3.03–3.36 Å. The Er–B bond length is 2.84 Å. Dy is bonded in a 10-coordinate geometry to sixteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 3.00–3.19 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Er, one Dy, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.76 Å. In the second Fe site, Fe is bonded in a distorted water-like geometry to two equivalent Dy, four Fe, and two equivalent B atoms. Both Fe–Fe bond lengths are 2.50 Å. Both Fe–B bond lengths are 2.08 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to one Er, one Dy, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.59 Å. The Fe–B bond length is 2.05 Å. In the fourth Fe site, Fe is bonded to two equivalent Er, one Dy, and nine Fe atoms to form distorted FeDyEr2Fe9 cuboctahedra that share corners with fourteen FeDyEr2Fe9 cuboctahedra, edges with three FeDyErFe10 cuboctahedra, and faces with twelve FeDyEr2Fe9 cuboctahedra. There are two shorter (2.36 Å) and one longer (2.40 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to one Er, one Dy, and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeDyErFe10 cuboctahedra. There are one shorter (2.44 Å) and three longer (2.55 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to two equivalent Er, two equivalent Dy, and eight Fe atoms to form a mixture of corner and face-sharing FeDy2Er2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Er and six Fe atoms.

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Materials Data on Er3FeGe3 by Materials Project

Er3FeGe3 crystallizes in the orthorhombic Cmcm 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 six Ge atoms. There are four shorter (2.94 Å) and two longer (3.04 Å) Er–Ge bond lengths. In the second Er site, Er is bonded in a 1-coordinate geometry to seven Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.90–3.06 Å. Fe is bonded to four equivalent Ge atoms to form distorted edge-sharing FeGe4 cuboctahedra. All Fe–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.66 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Er and two equivalent Ge atoms.

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Materials Data on Er2Fe17C by Materials Project

Er2Fe17C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. 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 2.99–3.31 Å. The Er–C bond length is 2.50 Å. There are seven 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 2.39–2.76 Å. In the second 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 2.46–2.55 Å. The Fe–C bond length is 1.92 Å. In the third Fe site, Fe is bonded to three equivalent Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with twelve FeEr3Fe9 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with six FeEr3Fe9 cuboctahedra, faces with seven FeEr3Fe9 cuboctahedra, and a faceface with one CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–70°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.62 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. There are two shorter (2.42 Å) and two longer (2.46 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.84 Å. In the fifth 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 2.42–2.50 Å. In the sixth Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with eight FeEr3Fe9 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with four equivalent FeEr3Fe9 cuboctahedra, and faces with eight FeEr3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. In the seventh Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form distorted FeEr2Fe10 cuboctahedra that share corners with twelve FeEr3Fe9 cuboctahedra, edges with four equivalent FeEr3Fe9 cuboctahedra, faces with eight FeEr3Fe9 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. C is bonded to two equivalent Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with ten FeEr2Fe10 cuboctahedra and faces with eight FeEr2Fe10 cuboctahedra.

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Materials Data on Er3(Si3Pd10)2 by Materials Project

Er3(Pd10Si3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a cuboctahedral geometry to twelve equivalent Pd atoms. All Er–Pd bond lengths are 3.01 Å. In the second Er site, Er is bonded in a distorted tetrahedral geometry to four equivalent Pd atoms. All Er–Pd bond lengths are 2.85 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to one Er and two equivalent Si atoms. Both Pd–Si bond lengths are 2.42 Å. In the second Pd site, Pd is bonded to one Er and three equivalent Si atoms to form a mixture of edge and corner-sharing PdErSi3 tetrahedra. All Pd–Si bond lengths are 2.48 Å. Si is bonded in a 8-coordinate geometry to eight Pd atoms.

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Materials Data on YErFe14B by Materials Project

ErYFe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Er–Fe bond distances ranging from 3.03–3.35 Å. The Er–B bond length is 2.87 Å. Y is bonded in a 10-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of Y–Fe bond distances ranging from 3.00–3.19 Å. Both Y–B bond lengths are 3.25 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to one Er, one Y, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.72 Å. The Fe–B bond length is 2.07 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Er, one Y, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.78 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, one Y, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.49 Å. In the fourth Fe site, Fe is bonded in a distorted q6 geometry to one Er, one Y, and ten Fe atoms. There are one shorter (2.44 Å) and three longer (2.54 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Y, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.07 Å. In the sixth Fe site, Fe is bonded to two equivalent Er, two equivalent Y, and eight Fe atoms to form corner-sharing FeY2Er2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Er, two equivalent Y, and six Fe atoms.

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Materials Data on ErC3O8 by Materials Project

ErC3O8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Er is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Er–O bond distances ranging from 2.15–2.63 Å. There are three inequivalent C sites. In the first C site, C is bonded in a linear geometry to two O atoms. Both C–O bond lengths are 1.17 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.30 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Er and one C atom. In the second O site, O is bonded in an L-shaped geometry to one Er and one C atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Er and one C atom. In the fourth O site, O is bonded in an L-shaped geometry to one Er and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Er and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Er and one C atom. In the seventh O site, O is bonded in a single-bond geometry to one C atom. In the eighth O site, O is bonded in a linear geometry to one Er and one C atom.

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Materials Data on ErMgAg by Materials Project

MgErAg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four Ag atoms to form a mixture of distorted edge and corner-sharing MgAg4 tetrahedra. There are two shorter (2.83 Å) and two longer (2.90 Å) Mg–Ag bond lengths. In the second Mg site, Mg is bonded to four Ag atoms to form a mixture of distorted edge and corner-sharing MgAg4 tetrahedra. There are two shorter (2.83 Å) and two longer (2.90 Å) Mg–Ag bond lengths. There are two inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to five Ag atoms. There are four shorter (3.12 Å) and one longer (3.13 Å) Er–Ag bond lengths. In the second Er site, Er is bonded in a 5-coordinate geometry to five Ag atoms. All Er–Ag bond lengths are 3.12 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to three Mg and six Er atoms. In the second Ag site, Ag is bonded in a 9-coordinate geometry to six Mg and three Er atoms.

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Materials Data on ErIO9 by Materials Project

ErO9I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.27–2.53 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.30 Å. The O–I bond length is 2.23 Å. In the second O site, O is bonded in a water-like geometry to one Er and one I atom. The O–I bond length is 1.90 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er and one I atom. The O–I bond length is 1.95 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.30 Å. The O–I bond length is 2.27 Å. In the fifth O site, O is bonded in a water-like geometry to one Er and one I atom. The O–I bond length is 1.88 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Er and one O atom. In the seventh O site, O is bonded in a water-like geometry to one Er and one I atom. The O–I bond length is 1.85 Å. In the eighth O site, O is bonded in a single-bond geometry to one Er atom. In the ninth O site, O is bonded in a water-like geometry to one Er and one O atom. I is bonded in an octahedral geometry to six O atoms.

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Materials Data on Er2Fe17C2 by Materials Project

Er2Fe17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Er–Fe bond distances ranging from 3.03–3.34 Å. Both Er–C bond lengths are 2.49 Å. There are seven 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 2.39–2.76 Å. In the second 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 2.44–2.60 Å. In the third Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are two shorter (2.43 Å) and one longer (2.57 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.85 Å. In the fourth Fe site, Fe is bonded to three equivalent Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with nine FeEr3Fe9 cuboctahedra, corners with four equivalent CEr2Fe4 octahedra, edges with four FeEr3Fe9 cuboctahedra, faces with four FeEr3Fe9 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are two shorter (2.46 Å) and two longer (2.52 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. Both Fe–Fe bond lengths are 2.47 Å. The Fe–C bond length is 1.91 Å. In the sixth Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form distorted FeEr2Fe10 cuboctahedra that share corners with ten FeEr3Fe9 cuboctahedra, edges with two equivalent FeEr3Fe9 cuboctahedra, faces with six FeEr3Fe9 cuboctahedra, and faces with four equivalent CEr2Fe4 octahedra. In the seventh Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with six FeEr3Fe9 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with two equivalent FeEr3Fe9 cuboctahedra, faces with six FeEr3Fe9 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. C is bonded to two equivalent Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with six FeEr3Fe9 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, and faces with six FeEr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.

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Materials Data on Er5Ir3 by Materials Project

Er5Ir3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to five Ir atoms to form distorted ErIr5 trigonal bipyramids that share corners with four equivalent ErIr4 tetrahedra, corners with eleven equivalent ErIr5 trigonal bipyramids, an edgeedge with one ErIr4 tetrahedra, edges with six equivalent ErIr5 trigonal bipyramids, and faces with two equivalent ErIr5 trigonal bipyramids. There are a spread of Er–Ir bond distances ranging from 2.87–3.11 Å. In the second Er site, Er is bonded to four equivalent Ir atoms to form ErIr4 tetrahedra that share corners with sixteen equivalent ErIr5 trigonal bipyramids, edges with two equivalent ErIr4 tetrahedra, and edges with four equivalent ErIr5 trigonal bipyramids. All Er–Ir bond lengths are 2.83 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Er atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight equivalent Er atoms.

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Materials Data on ErC3O8 by Materials Project

ErC3O8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Er is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Er–O bond distances ranging from 2.09–2.69 Å. There are three inequivalent C sites. In the first C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Er and one C atom. In the second O site, O is bonded in an L-shaped geometry to one Er and one C atom. In the third O site, O is bonded in a single-bond geometry to one Er atom. In the fourth O site, O is bonded in an L-shaped geometry to one Er and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Er and one C atom. In the sixth O site, O is bonded in a distorted linear geometry to one Er and one C atom. In the seventh O site, O is bonded in a single-bond geometry to one C atom. In the eighth O site, O is bonded in a distorted linear geometry to one Er and one C atom.

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