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DOE OSTI2020

Materials Data on Er6Al43V4 by Materials Project

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

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Materials Data on Er6Ta4Al43 by Materials Project

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

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Materials Data on Er6Al43Cr4 by Materials Project

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

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Materials Data on Er2As7Rh12 by Materials Project

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

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Materials Data on Er2Ga3Cu by Materials Project

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

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Materials Data on Er6Mn4Al43 by Materials Project

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

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Materials Data on Er2MnGa3 by Materials Project

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

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Materials Data on Er2CuSi3 by Materials Project

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

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Materials Data on Er2In3Cu by Materials Project

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

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Materials Data on ErSn3 by Materials Project

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

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Materials Data on LiEr4(HCl)4 by Materials Project

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

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Materials Data on Er6Al43W4 by Materials Project

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

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Materials Data on Er11(Ni10C)6 by Materials Project

Er11(Ni10C)6 crystallizes in the cubic Im-3m 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 fifteen Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.82–2.98 Å. In the second Er site, Er is bonded in a distorted linear geometry to twelve Ni and two equivalent C atoms. There are four shorter (3.11 Å) and eight longer (3.27 Å) Er–Ni bond lengths. Both Er–C bond lengths are 2.59 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to four equivalent Er and one C atom. The Ni–C bond length is 1.84 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Er and twelve Ni atoms. There are four shorter (2.58 Å) and eight longer (2.63 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a single-bond geometry to two equivalent Er, five Ni, and one C atom. There are two shorter (2.45 Å) and two longer (2.49 Å) Ni–Ni bond lengths. The Ni–C bond length is 1.87 Å. In the fourth Ni site, Ni is bonded to three Er and nine Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiEr3Ni9 cuboctahedra. There are one shorter (2.31 Å) and two longer (2.36 Å) Ni–Ni bond lengths. C is bonded in a 6-coordinate geometry to one Er and five Ni atoms.

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Materials Data on Er6Nb4Al43 by Materials Project

Er6Nb4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to one Er, one Nb, and fifteen Al atoms. The Er–Er bond length is 3.47 Å. The Er–Nb bond length is 3.48 Å. There are a spread of Er–Al bond distances ranging from 3.06–3.47 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with six equivalent NbEr2Al10 cuboctahedra and edges with six equivalent AlNb2Al10 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.91 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Er and ten Al atoms to form distorted NbEr2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra, an edgeedge with one AlNb2Al10 cuboctahedra, and faces with six AlNb2Al10 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.64–2.75 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Er, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.06 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.08 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.06 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Nb, and seven Al atoms. There are two shorter (2.82 Å) and one longer (2.89 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Nb and ten Al atoms to form distorted AlNb2Al10 cuboctahedra that share corners with four equivalent AlEr3Al9 cuboctahedra, edges with three NbAl12 cuboctahedra, faces with two equivalent NbEr2Al10 cuboctahedra, and faces with two equivalent AlNb2Al10 cuboctahedra. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Er and nine Al atoms to form AlEr3Al9 cuboctahedra that share corners with six AlNb2Al10 cuboctahedra, faces with two equivalent AlEr3Al9 cuboctahedra, and faces with three equivalent NbEr2Al10 cuboctahedra.

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Materials Data on Er3(CuSn)4 by Materials Project

Er3Cu4Sn4 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 to four equivalent Cu and six Sn atoms to form distorted face-sharing ErCu4Sn6 octahedra. All Er–Cu bond lengths are 3.50 Å. There are four shorter (3.03 Å) and two longer (3.19 Å) Er–Sn bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to six Cu and six Sn atoms. There are a spread of Er–Cu bond distances ranging from 3.11–3.27 Å. There are a spread of Er–Sn bond distances ranging from 3.15–3.28 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to five Er, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.60 Å. There are a spread of Cu–Sn bond distances ranging from 2.61–2.74 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Er, one Cu, and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.62–2.70 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Er and six Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Er, two Cu, and one Sn atom. The Sn–Sn bond length is 2.82 Å.

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DOE OSTI2020

Materials Data on Er6Ti4Al43 by Materials Project

Er6Ti4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to one Er, one Ti, and fifteen Al atoms. The Er–Er bond length is 3.48 Å. The Er–Ti bond length is 3.49 Å. There are a spread of Er–Al bond distances ranging from 3.08–3.46 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.69 Å) and six longer (2.87 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded in a 10-coordinate geometry to two equivalent Er and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.61–2.72 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Er, two Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.04 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.01 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.10 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.04 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, one Ti, and seven Al atoms. There are two shorter (2.83 Å) and one longer (2.85 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ti and ten Al atoms. Both Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded to three equivalent Er and nine Al atoms to form a mixture of corner and face-sharing AlEr3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Al43Mo4 by Materials Project

Er6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to one Er, one Mo, and fifteen Al atoms. The Er–Er bond length is 3.43 Å. The Er–Mo bond length is 3.50 Å. There are a spread of Er–Al bond distances ranging from 3.06–3.43 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Er and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.73 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 Å) and six longer (2.86 Å) Mo–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Er, two Mo, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.87 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.06 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Er, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.05 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and four equivalent Al atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Er and nine Al atoms to form a mixture of corner and face-sharing AlEr3Al9 cuboctahedra. All Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Er, one Mo, and six Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5(Sn3Rh)6 by Materials Project

Er5Rh6Sn17Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four 7440-31-5 molecules and one Er5Rh6Sn17 framework. In the Er5Rh6Sn17 framework, there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to six equivalent Rh and twelve equivalent Sn atoms. All Er–Rh bond lengths are 3.56 Å. All Er–Sn bond lengths are 3.46 Å. In the second Er site, Er is bonded in a 4-coordinate geometry to three equivalent Rh and ten Sn atoms. All Er–Rh bond lengths are 3.03 Å. There are a spread of Er–Sn bond distances ranging from 2.91–3.40 Å. Rh is bonded in a 9-coordinate geometry to three Er and six Sn atoms. There are four shorter (2.69 Å) and two longer (2.80 Å) Rh–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a tetrahedral geometry to four equivalent Er atoms. In the second Sn site, Sn is bonded in a distorted hexagonal planar geometry to three equivalent Er and three equivalent Rh atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Er and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗