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DOE OSTI2020

Materials Data on Er6Al3Si by Materials Project

Er6Al3Si crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded to five Al atoms to form a mixture of distorted edge and corner-sharing ErAl5 trigonal bipyramids. There are a spread of Er–Al bond distances ranging from 3.11–3.39 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to four Al and two Si atoms. There are a spread of Er–Al bond distances ranging from 2.98–3.30 Å. There are one shorter (2.95 Å) and one longer (3.13 Å) Er–Si bond lengths. In the third Er site, Er is bonded in a 4-coordinate geometry to six Al atoms. There are a spread of Er–Al bond distances ranging from 2.98–3.65 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to nine Er atoms. In the second Al site, Al is bonded in a 10-coordinate geometry to nine Er and one Al atom. The Al–Al bond length is 2.74 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Er atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to eight equivalent Er atoms.

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Materials Data on Er5Bi3 by Materials Project

Er5Bi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Er–Bi bond distances ranging from 3.10–3.52 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Er–Bi bond distances ranging from 3.10–3.55 Å. In the third Er site, Er is bonded to five Bi atoms to form distorted edge-sharing ErBi5 square pyramids. There are a spread of Er–Bi bond distances ranging from 3.18–3.24 Å. In the fourth Er site, Er is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Er–Bi bond distances ranging from 3.05–3.37 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to eight Er atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to nine Er atoms.

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Materials Data on Er7Co6Sn23 by Materials Project

Er7Co6Sn23 crystallizes in the trigonal P-3m1 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 two equivalent Co and ten Sn atoms. Both Er–Co bond lengths are 3.17 Å. There are a spread of Er–Sn bond distances ranging from 3.08–3.41 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to six equivalent Co and twelve Sn atoms. All Er–Co bond lengths are 3.43 Å. There are six shorter (3.35 Å) and six longer (3.38 Å) Er–Sn bond lengths. Co is bonded in a 9-coordinate geometry to three Er and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.59–2.78 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Er, three equivalent Co, and one Sn atom. The Sn–Sn bond length is 2.99 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Sn–Sn bond lengths are 2.99 Å. In the third Sn site, Sn is bonded in a 7-coordinate geometry to three Er, two equivalent Co, and two Sn atoms. The Sn–Sn bond length is 3.20 Å. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to four equivalent Er, one Co, and one Sn atom. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to three Er and two equivalent Co atoms. In the sixth Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Er and one Sn atom.

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Materials Data on Er5(In2Pt)2 by Materials Project

Er5(PtIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to two equivalent Pt and six In atoms. Both Er–Pt bond lengths are 2.81 Å. There are a spread of Er–In bond distances ranging from 3.22–3.39 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to four equivalent Pt and six In atoms. There are two shorter (2.94 Å) and two longer (2.95 Å) Er–Pt bond lengths. There are a spread of Er–In bond distances ranging from 3.32–3.42 Å. In the third Er site, Er is bonded in a distorted body-centered cubic geometry to eight In atoms. There are four shorter (3.22 Å) and four longer (3.32 Å) Er–In bond lengths. Pt is bonded in a 9-coordinate geometry to six Er and three In atoms. There are a spread of Pt–In bond distances ranging from 2.91–3.37 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to eight Er, two equivalent Pt, and one In atom. The In–In bond length is 3.36 Å. In the second In site, In is bonded in a 9-coordinate geometry to eight Er, one Pt, and one In atom.

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Materials Data on Er4Ni13C4 by Materials Project

Er4Ni13C4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to eleven Ni and four equivalent C atoms. There are a spread of Er–Ni bond distances ranging from 2.63–3.20 Å. All Er–C bond lengths are 2.70 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.66–3.02 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a linear geometry to four Er and two equivalent C atoms. Both Ni–C bond lengths are 1.92 Å. In the second Ni site, Ni is bonded to four equivalent Er and eight Ni atoms to form NiEr4Ni8 cuboctahedra that share corners with four equivalent CNi6 octahedra and faces with two equivalent NiEr4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 34°. There are four shorter (2.40 Å) and four longer (2.50 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to four Er and two C atoms. There is one shorter (1.88 Å) and one longer (1.90 Å) Ni–C bond length. In the fourth Ni site, Ni is bonded in a single-bond geometry to four Er, three Ni, and one C atom. Both Ni–Ni bond lengths are 2.42 Å. The Ni–C bond length is 1.87 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to three Er and six Ni atoms. There are two inequivalent C sites. In the first C site, C is bonded to six Ni atoms to form CNi6 octahedra that share corners with two equivalent NiEr4Ni8 cuboctahedra and corners with two equivalent CNi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C site, C is bonded in a 7-coordinate geometry to four equivalent Er, two equivalent Ni, and one C atom. The C–C bond length is 1.36 Å.

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Materials Data on Er6I7 by Materials Project

Er6I7 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 in a 4-coordinate geometry to four I atoms. There are a spread of Er–I bond distances ranging from 2.99–3.29 Å. In the second Er site, Er is bonded in a 3-coordinate geometry to three I atoms. There are two shorter (3.20 Å) and one longer (3.27 Å) Er–I bond lengths. In the third Er site, Er is bonded in a 4-coordinate geometry to five I atoms. There are a spread of Er–I bond distances ranging from 3.04–3.88 Å. There are four inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Er atoms. In the second I site, I is bonded in a 4-coordinate geometry to four Er atoms. In the third I site, I is bonded in a 3-coordinate geometry to three Er atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to four equivalent Er atoms.

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Materials Data on Er2In by Materials Project

Er2In crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to six equivalent Er and five equivalent In atoms to form a mixture of distorted corner and face-sharing ErEr6In5 trigonal bipyramids. All Er–Er bond lengths are 3.51 Å. There are three shorter (3.09 Å) and two longer (3.34 Å) Er–In bond lengths. In the second Er site, Er is bonded in a 6-coordinate geometry to eight Er and six equivalent In atoms. Both Er–Er bond lengths are 3.34 Å. All Er–In bond lengths are 3.51 Å. In is bonded in a 11-coordinate geometry to eleven Er atoms.

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Materials Data on Er2Al by Materials Project

AlEr2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to six equivalent Er and five equivalent Al atoms. There are a spread of Er–Er bond distances ranging from 3.39–3.55 Å. There are a spread of Er–Al bond distances ranging from 3.03–3.44 Å. In the second Er site, Er is bonded in a 3-coordinate geometry to eight Er and five equivalent Al atoms. Both Er–Er bond lengths are 3.35 Å. There are a spread of Er–Al bond distances ranging from 3.14–3.49 Å. Al is bonded in a 10-coordinate geometry to ten Er atoms.

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Materials Data on Er3Ga2 by Materials Project

Er3Ga2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to six Ga atoms. There are a spread of Er–Ga bond distances ranging from 2.88–3.64 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Er–Ga bond distances ranging from 2.98–3.52 Å. In the third Er site, Er is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Er–Ga bond distances ranging from 2.93–3.30 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight equivalent Er atoms. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Er atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to nine Er atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to nine Er and one Ga atom. The Ga–Ga bond length is 2.75 Å.

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Materials Data on YEr3 by Materials Project

Er3Y is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent Y atoms to form ErY4Er8 cuboctahedra that share corners with four equivalent YEr12 cuboctahedra, corners with fourteen ErY4Er8 cuboctahedra, edges with six equivalent YEr12 cuboctahedra, edges with twelve ErY4Er8 cuboctahedra, faces with four equivalent YEr12 cuboctahedra, and faces with sixteen ErY4Er8 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.48–3.62 Å. There are two shorter (3.50 Å) and two longer (3.60 Å) Er–Y bond lengths. In the second Er site, Er is bonded to eight Er and four equivalent Y atoms to form ErY4Er8 cuboctahedra that share corners with four equivalent YEr12 cuboctahedra, corners with fourteen ErY4Er8 cuboctahedra, edges with six equivalent YEr12 cuboctahedra, edges with twelve ErY4Er8 cuboctahedra, faces with four equivalent YEr12 cuboctahedra, and faces with sixteen ErY4Er8 cuboctahedra. There are one shorter (3.57 Å) and one longer (3.62 Å) Er–Er bond lengths. There are two shorter (3.50 Å) and two longer (3.60 Å) Er–Y bond lengths. Y is bonded to twelve Er atoms to form YEr12 cuboctahedra that share corners with six equivalent YEr12 cuboctahedra, corners with twelve ErY4Er8 cuboctahedra, edges with eighteen ErY4Er8 cuboctahedra, faces with eight equivalent YEr12 cuboctahedra, and faces with twelve ErY4Er8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on ErMg5 by Materials Project

Mg5Er crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two equivalent Er atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.25 Å. Both Mg–Er bond lengths are 3.27 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to nine Mg and two equivalent Er atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.28 Å. Both Mg–Er bond lengths are 3.25 Å. In the third Mg site, Mg is bonded to eleven Mg and one Er atom to form distorted MgErMg11 cuboctahedra that share corners with twelve MgErMg11 cuboctahedra, edges with four equivalent ErEr2Mg10 cuboctahedra, edges with five MgEr2Mg10 cuboctahedra, faces with four equivalent ErEr2Mg10 cuboctahedra, and faces with ten MgErMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.41 Å. The Mg–Er bond length is 3.31 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Er atoms to form MgEr2Mg10 cuboctahedra that share corners with six equivalent MgEr2Mg10 cuboctahedra, corners with six equivalent ErEr2Mg10 cuboctahedra, edges with three equivalent ErEr2Mg10 cuboctahedra, edges with eight MgErMg11 cuboctahedra, faces with three equivalent ErEr2Mg10 cuboctahedra, and faces with ten MgErMg11 cuboctahedra. There are two shorter (3.18 Å) and two longer (3.25 Å) Mg–Mg bond lengths. Both Mg–Er bond lengths are 3.33 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent Er atoms to form MgEr3Mg9 cuboctahedra that share corners with twelve MgErMg11 cuboctahedra, edges with two equivalent ErEr2Mg10 cuboctahedra, edges with nine MgErMg11 cuboctahedra, faces with five equivalent ErEr2Mg10 cuboctahedra, and faces with eight MgErMg11 cuboctahedra. Both Mg–Mg bond lengths are 3.25 Å. There are two shorter (3.35 Å) and one longer (3.40 Å) Mg–Er bond lengths. Er is bonded to ten Mg and two equivalent Er atoms to form ErEr2Mg10 cuboctahedra that share corners with six equivalent MgEr2Mg10 cuboctahedra, corners with six equivalent ErEr2Mg10 cuboctahedra, edges with nine MgErMg11 cuboctahedra, faces with two equivalent ErEr2Mg10 cuboctahedra, and faces with twelve MgErMg11 cuboctahedra. Both Er–Er bond lengths are 3.25 Å.

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Materials Data on Er2CO7 by Materials Project

Er2CO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.24–2.77 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.24–2.52 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Er atoms. In the second O site, O is bonded in a distorted water-like geometry to one Er and one C atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Er atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Er atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Er and one C atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Er and one C atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to three Er atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SmEr(TiFe11)2 by Materials Project

ErSm(TiFe11)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to one Ti and nineteen Fe atoms. The Er–Ti bond length is 3.17 Å. There are a spread of Er–Fe bond distances ranging from 2.95–3.26 Å. Sm is bonded in a 11-coordinate geometry to one Ti and nineteen Fe atoms. The Sm–Ti bond length is 3.18 Å. There are a spread of Sm–Fe bond distances ranging from 2.98–3.27 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.36–2.88 Å. In the second Ti site, Ti is bonded in a 1-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.37–2.88 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.71 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.75 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.77 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.69 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Ti, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, two equivalent Ti, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.65 Å. In the seventh Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeEr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.61 Å. In the eighth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.60 Å. In the ninth Fe site, Fe is bonded to one Er, one Sm, one Ti, and nine Fe atoms to form distorted FeSmErTiFe9 cuboctahedra that share corners with twelve FeEr2Fe10 cuboctahedra, edges with five FeSm2Fe10 cuboctahedra, and faces with eight FeEr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.59 Å. In the tenth Fe site, Fe is bonded to one Er, one Sm, one Ti, and nine Fe atoms to form distorted FeSmErTiFe9 cuboctahedra that share corners with twelve FeEr2Fe10 cuboctahedra, edges with five FeEr2Fe10 cuboctahedra, and faces with eight FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.61 Å. In the eleventh Fe site, Fe is bonded to two equivalent Sm, one Ti, and nine Fe atoms to form distorted FeSm2TiFe9 cuboctahedra that share corners with twelve FeEr2Fe10 cuboctahedra, edges with five FeSm2Fe10 cuboctahedra, and faces with eight FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.60 Å. In the twelfth Fe site, Fe is bonded to two equivalent Er, one Ti, and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeEr2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.59 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Sm, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.43 Å) and two longer (2.92 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.44 Å) and two longer (2.94 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.93 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Sm, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.92 Å. In the seventeenth Fe site, Fe is bonded in a 1-coordinate geometry to one Er, one Ti, and twelve Fe atoms. In the eighteenth Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, one Ti, and twelve Fe atoms.

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Materials Data on ErFe2H3 by Materials Project

ErFe2H3 crystallizes in the trigonal R-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 three equivalent Fe and six H atoms. All Er–Fe bond lengths are 3.24 Å. There are three shorter (2.13 Å) and three longer (2.25 Å) Er–H bond lengths. In the second Er site, Er is bonded in a 6-coordinate geometry to three Fe and six H atoms. There are two shorter (3.24 Å) and one longer (3.28 Å) Er–Fe bond lengths. There are a spread of Er–H bond distances ranging from 2.11–2.20 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a square co-planar geometry to two Fe and four H atoms. There are one shorter (2.61 Å) and one longer (2.66 Å) Fe–Fe bond lengths. There is two shorter (1.65 Å) and two longer (1.67 Å) Fe–H bond length. In the second Fe site, Fe is bonded to six equivalent Er and six equivalent Fe atoms to form FeEr6Fe6 cuboctahedra that share corners with six equivalent FeEr6Fe6 cuboctahedra, corners with twelve HEr2Fe2 trigonal pyramids, edges with six equivalent FeEr6Fe6 cuboctahedra, edges with six equivalent HEr2Fe2 trigonal pyramids, and faces with twelve equivalent HEr2Fe2 tetrahedra. In the third Fe site, Fe is bonded to six Er and six Fe atoms to form FeEr6Fe6 cuboctahedra that share corners with six FeEr6Fe6 cuboctahedra, corners with eight equivalent HEr2Fe2 tetrahedra, corners with four HEr2Fe2 trigonal pyramids, edges with six FeEr6Fe6 cuboctahedra, edges with four equivalent HEr2Fe2 tetrahedra, edges with two equivalent HEr2Fe2 trigonal pyramids, faces with four equivalent HEr2Fe2 tetrahedra, and faces with eight HEr2Fe2 trigonal pyramids. All Fe–Fe bond lengths are 2.63 Å. In the fourth Fe site, Fe is bonded in a square co-planar geometry to two equivalent Fe and four H atoms. There is two shorter (1.66 Å) and two longer (1.67 Å) Fe–H bond length. There are three inequivalent H sites. In the first H site, H is bonded to two Er and two equivalent Fe atoms to form distorted HEr2Fe2 trigonal pyramids that share corners with two FeEr6Fe6 cuboctahedra, corners with eight equivalent HEr2Fe2 tetrahedra, corners with two equivalent HEr2Fe2 trigonal pyramids, an edgeedge with one FeEr6Fe6 cuboctahedra, edges with three HEr2Fe2 trigonal pyramids, and faces with two equivalent FeEr6Fe6 cuboctahedra. In the second H site, H is bonded to two Er and two equivalent Fe atoms to form distorted HEr2Fe2 trigonal pyramids that share corners with two FeEr6Fe6 cuboctahedra, corners with four equivalent HEr2Fe2 tetrahedra, corners with six HEr2Fe2 trigonal pyramids, an edgeedge with one FeEr6Fe6 cuboctahedra, edges with two equivalent HEr2Fe2 tetrahedra, an edgeedge with one HEr2Fe2 trigonal pyramid, and faces with two equivalent FeEr6Fe6 cuboctahedra. In the third H site, H is bonded to two equivalent Er and two Fe atoms to form distorted HEr2Fe2 tetrahedra that share corners with two equivalent FeEr6Fe6 cuboctahedra, corners with four equivalent HEr2Fe2 tetrahedra, corners with six HEr2Fe2 trigonal pyramids, an edgeedge with one FeEr6Fe6 cuboctahedra, edges with two equivalent HEr2Fe2 tetrahedra, an edgeedge with one HEr2Fe2 trigonal pyramid, and faces with two FeEr6Fe6 cuboctahedra.

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Materials Data on Er5S7 by Materials Project

Er5S7 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 six S atoms to form ErS6 octahedra that share corners with two equivalent ErS6 octahedra, corners with four equivalent ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, and edges with six equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.66 Å) and four longer (2.72 Å) Er–S bond lengths. In the second Er site, Er is bonded to six S atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, corners with six equivalent ErS7 pentagonal bipyramids, edges with five equivalent ErS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of Er–S bond distances ranging from 2.66–2.79 Å. In the third Er site, Er is bonded to seven S atoms to form distorted ErS7 pentagonal bipyramids that share corners with eight ErS6 octahedra, edges with four ErS6 octahedra, edges with two equivalent ErS7 pentagonal bipyramids, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Er–S bond distances ranging from 2.72–2.94 Å. There are four inequivalent S sites. In the first S site, S is bonded in a square co-planar geometry to four equivalent Er atoms. In the second S site, S is bonded to five Er atoms to form distorted SEr5 trigonal bipyramids that share corners with four equivalent SEr4 tetrahedra, corners with six SEr5 trigonal bipyramids, edges with three equivalent SEr4 tetrahedra, and edges with six SEr5 trigonal bipyramids. In the third S site, S is bonded to four Er atoms to form distorted SEr4 tetrahedra that share corners with three equivalent SEr4 tetrahedra, corners with nine SEr5 trigonal bipyramids, and edges with four SEr5 trigonal bipyramids. In the fourth S site, S is bonded to five Er atoms to form SEr5 trigonal bipyramids that share corners with five equivalent SEr4 tetrahedra, corners with four equivalent SEr5 trigonal bipyramids, an edgeedge with one SEr4 tetrahedra, and edges with five SEr5 trigonal bipyramids.

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Materials Data on Er4(GeO5)3 by Materials Project

Er4(GeO5)3 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 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.27–2.58 Å. In the second Er site, Er is bonded to seven O atoms to form ErO7 pentagonal bipyramids that share a cornercorner with one ErO7 pentagonal bipyramid, corners with two equivalent GeO4 tetrahedra, and edges with two equivalent ErO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.23–2.37 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share corners with two equivalent GeO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. All Ge–O bond lengths are 1.92 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ge–O bond distances ranging from 1.75–1.78 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Er and one Ge atom. In the second O site, O is bonded in a trigonal planar geometry to two Er and one Ge atom. In the third O site, O is bonded to two equivalent Er and two equivalent Ge atoms to form distorted corner-sharing OEr2Ge2 tetrahedra. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Er atoms. In the fifth O site, O is bonded in a water-like geometry to two equivalent Er atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent Er atoms. In the seventh O site, O is bonded in a trigonal planar geometry to one Er and two Ge atoms.

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DOE OSTI2020

Materials Data on NdEr3 by Materials Project

Er3Nd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent Nd atoms to form ErNd4Er8 cuboctahedra that share corners with four equivalent NdEr12 cuboctahedra, corners with fourteen ErNd4Er8 cuboctahedra, edges with six equivalent NdEr12 cuboctahedra, edges with twelve ErNd4Er8 cuboctahedra, faces with four equivalent NdEr12 cuboctahedra, and faces with sixteen ErNd4Er8 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.52–3.67 Å. There are two shorter (3.55 Å) and two longer (3.62 Å) Er–Nd bond lengths. In the second Er site, Er is bonded to eight Er and four equivalent Nd atoms to form ErNd4Er8 cuboctahedra that share corners with four equivalent NdEr12 cuboctahedra, corners with fourteen ErNd4Er8 cuboctahedra, edges with six equivalent NdEr12 cuboctahedra, edges with twelve ErNd4Er8 cuboctahedra, faces with four equivalent NdEr12 cuboctahedra, and faces with sixteen ErNd4Er8 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.52–3.67 Å. There are two shorter (3.55 Å) and two longer (3.62 Å) Er–Nd bond lengths. Nd is bonded to twelve Er atoms to form NdEr12 cuboctahedra that share corners with six equivalent NdEr12 cuboctahedra, corners with twelve ErNd4Er8 cuboctahedra, edges with eighteen ErNd4Er8 cuboctahedra, faces with eight equivalent NdEr12 cuboctahedra, and faces with twelve ErNd4Er8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrErFe14B by Materials Project

ErPrFe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to one Er, two equivalent Pr, sixteen Fe, and one B atom. The Er–Er bond length is 3.60 Å. Both Er–Pr bond lengths are 3.75 Å. There are a spread of Er–Fe bond distances ranging from 3.02–3.36 Å. The Er–B bond length is 2.87 Å. Pr is bonded in a 6-coordinate geometry to two equivalent Er, sixteen Fe, and two equivalent B atoms. There are a spread of Pr–Fe bond distances ranging from 3.04–3.22 Å. Both Pr–B bond lengths are 3.28 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 Pr, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.75 Å. The Fe–B bond length is 2.09 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Er, one Pr, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.80 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, one Pr, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.51 Å. In the fourth Fe site, Fe is bonded in a distorted q6 geometry to one Er, one Pr, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.54 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Pr, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.08 Å. In the sixth Fe site, Fe is bonded to two equivalent Er, two equivalent Pr, and eight Fe atoms to form corner-sharing FePr2Er2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Er, two equivalent Pr, and six Fe atoms.

36 MATERIALS SCIENCE↗