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DOE OSTI2020

Materials Data on Er5Ni2Bi by Materials Project

Er5Ni2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Ni and two equivalent Bi atoms to form distorted ErNi4Bi2 octahedra that share corners with six equivalent ErNi4Bi2 octahedra, corners with sixteen equivalent ErNi3Bi2 trigonal bipyramids, and faces with eight equivalent ErNi3Bi2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–52°. All Er–Ni bond lengths are 2.98 Å. Both Er–Bi bond lengths are 3.39 Å. In the second Er site, Er is bonded to three equivalent Ni and two equivalent Bi atoms to form distorted ErNi3Bi2 trigonal bipyramids that share corners with four equivalent ErNi4Bi2 octahedra, corners with twelve equivalent ErNi3Bi2 trigonal bipyramids, edges with seven equivalent ErNi3Bi2 trigonal bipyramids, faces with two equivalent ErNi4Bi2 octahedra, and a faceface with one ErNi3Bi2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–61°. There are two shorter (2.84 Å) and one longer (2.92 Å) Er–Ni bond lengths. Both Er–Bi bond lengths are 3.26 Å. Ni is bonded in a 9-coordinate geometry to eight Er and one Ni atom. The Ni–Ni bond length is 2.76 Å. Bi is bonded in a 10-coordinate geometry to ten Er atoms.

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DOE OSTI2020

Materials Data on Er2Fe17C3 by Materials Project

Er2Fe17C3 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 in a distorted trigonal planar geometry to eight Fe and three equivalent C atoms. There are two shorter (2.98 Å) and six longer (3.24 Å) Er–Fe bond lengths. All Er–C bond lengths are 2.50 Å. In the second Er site, Er is bonded in a trigonal planar geometry to three equivalent C atoms. All Er–C bond lengths are 2.47 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with four equivalent FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, faces with six equivalent FeEr2Fe10 cuboctahedra, and faces with four equivalent CEr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are eight shorter (2.48 Å) and two longer (2.64 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.72 Å. The Fe–C bond length is 1.85 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are one shorter (2.39 Å) and three longer (2.68 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.92 Å. C is bonded to two Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with two equivalent FeEr2Fe10 cuboctahedra, corners with four equivalent CEr2Fe4 octahedra, and faces with four equivalent FeEr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

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DOE OSTI2020

Materials Data on Er7FeI12 by Materials Project

Er7FeI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing ErFeI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Er–Fe bond length is 2.58 Å. There are a spread of Er–I bond distances ranging from 3.08–3.45 Å. In the second Er site, Er is bonded to six equivalent I atoms to form edge-sharing ErI6 octahedra. All Er–I bond lengths are 3.03 Å. Fe is bonded in an octahedral geometry to six equivalent Er atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three Er atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three equivalent Er atoms.

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DOE OSTI2020

Materials Data on ErNiP by Materials Project

ErNiP is hexagonal omega structure-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 six equivalent Ni and six equivalent P atoms to form a mixture of face and edge-sharing ErNi6P6 cuboctahedra. All Er–Ni bond lengths are 2.98 Å. All Er–P bond lengths are 2.91 Å. In the second Er site, Er is bonded to six equivalent Ni and six equivalent P atoms to form a mixture of face and edge-sharing ErNi6P6 cuboctahedra. All Er–Ni bond lengths are 2.91 Å. All Er–P bond lengths are 2.98 Å. Ni is bonded in a 3-coordinate geometry to six Er and three equivalent P atoms. All Ni–P bond lengths are 2.24 Å. P is bonded in a 3-coordinate geometry to six Er and three equivalent Ni atoms.

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DOE OSTI2020

Materials Data on Er6MnTe2 by Materials Project

Er6MnTe2 crystallizes in the hexagonal P-62m 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 one Mn and four equivalent Te atoms. The Er–Mn bond length is 3.22 Å. All Er–Te bond lengths are 3.24 Å. In the second Er site, Er is bonded in a 4-coordinate geometry to two equivalent Mn and two equivalent Te atoms. Both Er–Mn bond lengths are 2.81 Å. Both Er–Te bond lengths are 3.20 Å. Mn is bonded in a 9-coordinate geometry to nine Er atoms. Te is bonded in a 9-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er7IrI12 by Materials Project

Er7IrI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to one Ir and five I atoms to form a mixture of distorted corner and edge-sharing ErIrI5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Er–Ir bond length is 2.66 Å. There are a spread of Er–I bond distances ranging from 3.10–3.40 Å. In the second Er site, Er is bonded to six equivalent I atoms to form edge-sharing ErI6 octahedra. All Er–I bond lengths are 3.02 Å. Ir is bonded in an octahedral geometry to six equivalent Er atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three equivalent Er atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Er atoms.

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Materials Data on Er3(CoGe2)2 by Materials Project

Er3Co2Ge4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to four equivalent Co and eight Ge atoms. There are a spread of Er–Co bond distances ranging from 2.87–3.20 Å. There are a spread of Er–Ge bond distances ranging from 2.95–3.25 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to eight Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.97–3.32 Å. Co is bonded in a 4-coordinate geometry to four equivalent Er and four Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.35–2.43 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Er, three equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.96 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Er, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.71 Å.

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DOE OSTI2020

Materials Data on Er3(FeGe)4 by Materials Project

Er3(FeGe)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to six Ge atoms to form distorted edge-sharing ErGe6 octahedra. There are four shorter (2.92 Å) and two longer (2.98 Å) Er–Ge bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to six equivalent Fe and six Ge atoms. There are two shorter (2.92 Å) and four longer (3.06 Å) Er–Fe bond lengths. There are two shorter (2.91 Å) and four longer (3.02 Å) Er–Ge bond lengths. Fe is bonded in a 4-coordinate geometry to three equivalent Er, one Fe, and four Ge atoms. The Fe–Fe bond length is 2.43 Å. There are three shorter (2.50 Å) and one longer (2.57 Å) Fe–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Er and six equivalent Fe atoms. In the second 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 2.63 Å.

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

Er3Cu4Sn4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to six Sn atoms to form distorted edge-sharing ErSn6 octahedra. There are four shorter (3.03 Å) and two longer (3.17 Å) Er–Sn bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to six equivalent Cu and six Sn atoms. There are four shorter (3.15 Å) and two longer (3.20 Å) Er–Cu bond lengths. There are two shorter (3.16 Å) and four longer (3.26 Å) Er–Sn bond lengths. Cu is bonded in a 8-coordinate geometry to three equivalent 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 2.60–2.74 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 equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Er, two equivalent Cu, and one Sn atom. The Sn–Sn bond length is 2.81 Å.

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DOE OSTI2020

Materials Data on Er2CuNi by Materials Project

Er2NiCu 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 in a 7-coordinate geometry to four equivalent Ni and three equivalent Cu atoms. All Er–Ni bond lengths are 2.93 Å. There are two shorter (2.81 Å) and one longer (2.92 Å) Er–Cu bond lengths. In the second Er site, Er is bonded in a 7-coordinate geometry to three equivalent Ni and four equivalent Cu atoms. There are two shorter (2.83 Å) and one longer (2.89 Å) Er–Ni bond lengths. All Er–Cu bond lengths are 2.93 Å. Ni is bonded in a 9-coordinate geometry to seven Er and two equivalent Cu atoms. Both Ni–Cu bond lengths are 2.61 Å. Cu is bonded in a 9-coordinate geometry to seven Er and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6FeBi2 by Materials Project

Er6FeBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Bi atoms. Both Er–Fe bond lengths are 2.80 Å. Both Er–Bi bond lengths are 3.27 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to one Fe and four equivalent Bi atoms. The Er–Fe bond length is 3.21 Å. All Er–Bi bond lengths are 3.28 Å. Fe is bonded in a 9-coordinate geometry to nine Er atoms. Bi is bonded in a 9-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Er3Ga5 by Materials Project

Er3Ga5 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 nine Ga atoms. There are a spread of Er–Ga bond distances ranging from 2.83–3.27 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Er–Ga bond distances ranging from 2.96–3.30 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Er and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.88 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to five Er and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–3.03 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Er and four Ga atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Er and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErZnSn by Materials Project

ErZnSn 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 in a 12-coordinate geometry to six equivalent Zn and six equivalent Sn atoms. All Er–Zn bond lengths are 2.96 Å. All Er–Sn bond lengths are 3.35 Å. In the second Er site, Er is bonded to six equivalent Zn and six equivalent Sn atoms to form distorted face-sharing ErZn6Sn6 octahedra. All Er–Zn bond lengths are 3.57 Å. All Er–Sn bond lengths are 3.13 Å. Zn is bonded in a 10-coordinate geometry to six Er, one Zn, and three equivalent Sn atoms. The Zn–Zn bond length is 2.80 Å. All Zn–Sn bond lengths are 2.70 Å. Sn is bonded in a 9-coordinate geometry to six Er and three equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6MnSb2 by Materials Project

Er6MnSb2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to two equivalent Mn and two equivalent Sb atoms to form a mixture of distorted corner and edge-sharing ErMn2Sb2 tetrahedra. Both Er–Mn bond lengths are 2.84 Å. Both Er–Sb bond lengths are 3.17 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to one Mn and four equivalent Sb atoms. The Er–Mn bond length is 3.22 Å. All Er–Sb bond lengths are 3.25 Å. Mn is bonded in a 9-coordinate geometry to nine Er atoms. Sb is bonded in a 9-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5BiPd2 by Materials Project

Er5Pd2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Pd and two equivalent Bi atoms to form distorted corner-sharing ErBi2Pd4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. All Er–Pd bond lengths are 3.00 Å. Both Er–Bi bond lengths are 3.46 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to three equivalent Pd and two equivalent Bi atoms. There are one shorter (2.96 Å) and two longer (2.98 Å) Er–Pd bond lengths. Both Er–Bi bond lengths are 3.31 Å. Pd is bonded in a 8-coordinate geometry to eight Er atoms. Bi is bonded in a 10-coordinate geometry to ten Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Sn7 by Materials Project

Er3Sn7 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 to twelve Sn atoms to form a mixture of corner and face-sharing ErSn12 cuboctahedra. There are a spread of Er–Sn bond distances ranging from 3.12–3.40 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.17–3.44 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a square co-planar geometry to four equivalent Er and eight Sn atoms. There are four shorter (3.38 Å) and four longer (3.40 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Er and six Sn atoms. All Sn–Sn bond lengths are 3.12 Å. In the third Sn site, Sn is bonded in a 10-coordinate geometry to four Er and six Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Er and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.03 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErNi3 by Materials Project

ErNi3 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 distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.85 Å) and twelve longer (3.17 Å) Er–Ni bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.82–3.07 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Er and six equivalent Ni atoms to form NiEr6Ni6 cuboctahedra that share corners with twelve equivalent NiEr5Ni7 cuboctahedra, edges with six equivalent NiEr6Ni6 cuboctahedra, and faces with eighteen equivalent NiEr5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Er and six equivalent Ni atoms. There are three shorter (2.44 Å) and three longer (2.45 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to five Er and seven Ni atoms to form distorted NiEr5Ni7 cuboctahedra that share corners with seventeen NiEr6Ni6 cuboctahedra, edges with eight equivalent NiEr5Ni7 cuboctahedra, and faces with fourteen NiEr6Ni6 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.48 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on Er3Ge4 by Materials Project

Er3Ge4 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 Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.97–3.08 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to seven Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.87–3.16 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Er and three Ge atoms. There are one shorter (2.61 Å) and two longer (2.84 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Er and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Er and four equivalent Ge atoms.

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