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DOE OSTI2020

Materials Data on Er5P12Ru19 by Materials Project

Er5Ru19P12 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 8-coordinate geometry to ten Ru and six P atoms. There are a spread of Er–Ru bond distances ranging from 3.04–3.34 Å. There are four shorter (3.04 Å) and two longer (3.07 Å) Er–P bond lengths. In the second Er site, Er is bonded in a 6-coordinate geometry to nine Ru and six equivalent P atoms. There are six shorter (3.13 Å) and three longer (3.14 Å) Er–Ru bond lengths. All Er–P bond lengths are 2.97 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent P atoms. All Ru–P bond lengths are 2.29 Å. In the second Ru site, Ru is bonded in a distorted single-bond geometry to six Ru and five P atoms. There are two shorter (2.83 Å) and four longer (2.88 Å) Ru–Ru bond lengths. There are one shorter (2.28 Å) and four longer (2.78 Å) Ru–P bond lengths. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Er, four equivalent Ru, and four P atoms. All Ru–Ru bond lengths are 2.81 Å. There are two shorter (2.30 Å) and two longer (2.34 Å) Ru–P bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to three Er, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.80 Å. There are a spread of Ru–P bond distances ranging from 2.37–2.40 Å. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to three Er, five Ru, and four P atoms. The Ru–Ru bond length is 2.74 Å. There are a spread of Ru–P bond distances ranging from 2.29–2.51 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Er and five Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4In(NiGe2)2 by Materials Project

Er4In(NiGe2)2 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 6-coordinate geometry to three equivalent Ni, two equivalent In, and five Ge atoms. There are one shorter (2.98 Å) and two longer (3.31 Å) Er–Ni bond lengths. Both Er–In bond lengths are 3.33 Å. There are a spread of Er–Ge bond distances ranging from 2.89–3.04 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to three equivalent Ni, two equivalent In, and seven Ge atoms. There are two shorter (3.01 Å) and one longer (3.02 Å) Er–Ni bond lengths. Both Er–In bond lengths are 3.39 Å. There are a spread of Er–Ge bond distances ranging from 2.95–3.31 Å. Ni is bonded in a 10-coordinate geometry to six Er and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.39–2.55 Å. In is bonded to eight Er and four Ge atoms to form face-sharing InEr8Ge4 cuboctahedra. There are two shorter (2.86 Å) and two longer (3.08 Å) In–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Er, one Ni, one In, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Er, three equivalent Ni, and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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 to five Bi atoms to form distorted ErBi5 square pyramids that share corners with five equivalent ErBi6 octahedra, corners with four equivalent ErBi5 trigonal bipyramids, an edgeedge with one ErBi6 octahedra, edges with two equivalent ErBi5 square pyramids, an edgeedge with one ErBi5 trigonal bipyramid, a faceface with one ErBi6 octahedra, and a faceface with one ErBi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Er–Bi bond distances ranging from 3.17–3.23 Å. In the second Er site, Er is bonded to six Bi atoms to form distorted ErBi6 octahedra that share corners with five equivalent ErBi5 square pyramids, corners with six equivalent ErBi5 trigonal bipyramids, an edgeedge with one ErBi5 square pyramid, edges with two equivalent ErBi5 trigonal bipyramids, faces with two equivalent ErBi6 octahedra, and a faceface with one ErBi5 square pyramid. There are a spread of Er–Bi bond distances ranging from 3.10–3.41 Å. In the third 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 3.09–3.48 Å. In the fourth Er site, Er is bonded to five Bi atoms to form distorted ErBi5 trigonal bipyramids that share corners with six equivalent ErBi6 octahedra, corners with four equivalent ErBi5 square pyramids, edges with two equivalent ErBi6 octahedra, an edgeedge with one ErBi5 square pyramid, edges with two equivalent ErBi5 trigonal bipyramids, and a faceface with one ErBi5 square pyramid. The corner-sharing octahedra tilt angles range from 31–41°. There are a spread of Er–Bi bond distances ranging from 3.11–3.36 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Er atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to eight Er atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Er2Fe14B by Materials Project

Er2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 10-coordinate geometry to sixteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.98–3.19 Å. In the second Er site, 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 3.02–3.35 Å. The Er–B bond length is 2.85 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Er and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeEr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.63 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two Er and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.77 Å. In the third Fe site, Fe is bonded to three Er and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeEr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.60 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to two Er, seven Fe, and one B atom. The Fe–Fe bond length is 2.53 Å. The Fe–B bond length is 2.05 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Er, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.06 Å. In the sixth Fe site, Fe is bonded to four Er and eight Fe atoms to form a mixture of distorted face and corner-sharing FeEr4Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Er and six Fe atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Er4InIr by Materials Project

Er4IrIn crystallizes in the cubic F-43m 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 two equivalent Ir and two equivalent In atoms. Both Er–Ir bond lengths are 3.44 Å. Both Er–In bond lengths are 3.22 Å. In the second Er site, Er is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent In atoms. All Er–Ir bond lengths are 2.82 Å. All Er–In bond lengths are 3.42 Å. In the third Er site, Er is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent In atoms. Both Er–Ir bond lengths are 2.79 Å. Both Er–In bond lengths are 3.45 Å. Ir is bonded in a 6-coordinate geometry to nine Er atoms. In is bonded in a 12-coordinate geometry to nine Er and three equivalent In atoms. All In–In bond lengths are 3.19 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Er2Fe14C by Materials Project

Er2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Er–Fe bond distances ranging from 2.99–3.35 Å. The Er–C bond length is 2.81 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.95–3.23 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to four Er and eight Fe atoms to form distorted FeEr4Fe8 cuboctahedra that share corners with twenty FeEr4Fe8 cuboctahedra and faces with twelve FeEr2Fe10 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.47 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded in a single-bond geometry to two Er, seven Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.73 Å. The Fe–C bond length is 1.98 Å. In the third Fe site, Fe is bonded to two Er and ten Fe atoms to form distorted FeEr2Fe10 cuboctahedra that share corners with ten FeEr4Fe8 cuboctahedra, edges with two FeEr2Fe10 cuboctahedra, and faces with eleven FeEr4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.61 Å. In the fourth Fe site, Fe is bonded in a water-like geometry to two equivalent Er, four Fe, and two equivalent C atoms. There are two shorter (2.51 Å) and two longer (2.78 Å) Fe–Fe bond lengths. Both Fe–C bond lengths are 2.01 Å. In the fifth Fe site, Fe is bonded to three Er and nine Fe atoms to form distorted FeEr3Fe9 cuboctahedra that share corners with fourteen FeEr4Fe8 cuboctahedra, edges with three FeEr2Fe10 cuboctahedra, and faces with twelve FeEr4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.74 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to two Er and twelve Fe atoms. C is bonded in a 6-coordinate geometry to one Er and six Fe atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Er4InRh by Materials Project

Er4RhIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two equivalent In atoms. Both Er–Rh bond lengths are 2.80 Å. Both Er–In bond lengths are 3.47 Å. In the second Er site, Er is bonded in a 4-coordinate geometry to two equivalent Rh and two equivalent In atoms. Both Er–Rh bond lengths are 3.45 Å. Both Er–In bond lengths are 3.21 Å. In the third Er site, Er is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent In atoms. All Er–Rh bond lengths are 2.81 Å. All Er–In bond lengths are 3.41 Å. Rh is bonded in a 6-coordinate geometry to nine Er atoms. In is bonded in a 12-coordinate geometry to nine Er and three equivalent In atoms. All In–In bond lengths are 3.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5Sb3 by Materials Project

Er5Sb3 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 6-coordinate geometry to six Sb atoms. There are a spread of Er–Sb bond distances ranging from 3.02–3.48 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Er–Sb bond distances ranging from 2.99–3.47 Å. In the third Er site, Er is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Er–Sb bond distances ranging from 2.98–3.29 Å. In the fourth Er site, Er is bonded to five Sb atoms to form distorted edge-sharing ErSb5 square pyramids. There are a spread of Er–Sb bond distances ranging from 3.09–3.14 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to eight Er atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3P4Pd7 by Materials Project

Er3Pd7P4 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 6-coordinate geometry to ten Pd and six P atoms. There are a spread of Er–Pd bond distances ranging from 3.23–3.47 Å. There are two shorter (2.95 Å) and four longer (2.98 Å) Er–P bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to ten Pd and four P atoms. There are a spread of Er–Pd bond distances ranging from 2.96–3.19 Å. There are two shorter (2.93 Å) and two longer (2.97 Å) Er–P bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to four Er, five Pd, and three equivalent P atoms. There are a spread of Pd–Pd bond distances ranging from 2.81–3.06 Å. There are two shorter (2.50 Å) and one longer (2.65 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded to four Er, five Pd, and three P atoms to form a mixture of distorted face, edge, and corner-sharing PdEr4P3Pd5 cuboctahedra. There are one shorter (2.79 Å) and two longer (2.91 Å) Pd–Pd bond lengths. All Pd–P bond lengths are 2.47 Å. In the third Pd site, Pd is bonded to four equivalent Er, six Pd, and two equivalent P atoms to form distorted face-sharing PdEr4P2Pd6 cuboctahedra. Both Pd–P bond lengths are 2.45 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to five Er, three Pd, and four P atoms. Both Pd–Pd bond lengths are 2.88 Å. There are a spread of Pd–P bond distances ranging from 2.44–2.57 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three Er and six Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Er and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2CuGe6 by Materials Project

Er2CuGe6 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 10-coordinate geometry to ten Ge atoms. There are eight shorter (2.98 Å) and two longer (3.11 Å) Er–Ge bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to four equivalent Cu and ten Ge atoms. All Er–Cu bond lengths are 3.11 Å. There are a spread of Er–Ge bond distances ranging from 3.09–3.39 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Er and five Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.32–2.42 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Er, two equivalent Cu, and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.88 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Er and five Ge atoms. All Ge–Ge bond lengths are 2.88 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Er and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to six Er, one Cu, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Er and five Ge atoms. The Ge–Ge bond length is 2.51 Å. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Cu, and five Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3ErMn6(FeCo13)2 by Materials Project

ErPr3Mn6(FeCo13)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to three Mn, one Fe, and fifteen Co atoms. All Er–Mn bond lengths are 3.26 Å. The Er–Fe bond length is 3.04 Å. There are a spread of Er–Co bond distances ranging from 3.01–3.23 Å. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to three Mn, one Fe, and fifteen Co atoms. All Pr–Mn bond lengths are 3.30 Å. The Pr–Fe bond length is 3.09 Å. There are a spread of Pr–Co bond distances ranging from 3.04–3.25 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to three Mn and sixteen Co atoms. There are two shorter (3.24 Å) and one longer (3.26 Å) Pr–Mn bond lengths. There are a spread of Pr–Co bond distances ranging from 3.03–3.21 Å. In the third Pr site, Pr is bonded in a 10-coordinate geometry to three Mn and sixteen Co atoms. There are one shorter (3.23 Å) and two longer (3.25 Å) Pr–Mn bond lengths. There are a spread of Pr–Co bond distances ranging from 3.05–3.20 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to one Er, one Pr, one Fe, and nine Co atoms. The Mn–Fe bond length is 2.62 Å. There are a spread of Mn–Co bond distances ranging from 2.40–2.56 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two Pr, one Fe, and nine Co atoms. The Mn–Fe bond length is 2.65 Å. There are a spread of Mn–Co bond distances ranging from 2.41–2.58 Å. In the third Mn site, Mn is bonded in a 10-coordinate geometry to one Er, one Pr, one Fe, and nine Co atoms. The Mn–Fe bond length is 2.63 Å. There are a spread of Mn–Co bond distances ranging from 2.40–2.57 Å. In the fourth Mn site, Mn is bonded in a 10-coordinate geometry to two Pr, one Fe, and nine Co atoms. The Mn–Fe bond length is 2.64 Å. There are a spread of Mn–Co bond distances ranging from 2.41–2.56 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to one Er, three Mn, and ten Co atoms. There are a spread of Fe–Co bond distances ranging from 2.33–2.69 Å. In the second Fe site, Fe is bonded in a 1-coordinate geometry to one Pr, three Mn, and ten Co atoms. There are a spread of Fe–Co bond distances ranging from 2.32–2.69 Å. There are sixteen inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Er, one Pr, two equivalent Mn, one Fe, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.69 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to two Pr, two equivalent Mn, one Fe, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.41–2.67 Å. In the third Co site, Co is bonded in a 2-coordinate geometry to one Er, one Pr, two Mn, one Fe, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.69 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to two Pr, two Mn, one Fe, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.67 Å. In the fifth Co site, Co is bonded in a 2-coordinate geometry to one Er, one Pr, two Mn, one Fe, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.68 Å. In the sixth Co site, Co is bonded in a 2-coordinate geometry to two Pr, two Mn, one Fe, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.68 Å. In the seventh Co site, Co is bonded to one Er, two Pr, two equivalent Mn, and seven Co atoms to form distorted CoPr2ErMn2Co7 cuboctahedra that share corners with ten CoPr3Mn2Co7 cuboctahedra, edges with five CoPr2ErMn2Co7 cuboctahedra, and faces with seven CoPr2ErMn2Co7 cuboctahedra. There are two shorter (2.44 Å) and one longer (2.67 Å) Co–Co bond lengths. In the eighth Co site, Co is bonded to three Pr, two equivalent Mn, and seven Co atoms to form a mixture of distorted edge, face, and corner-sharing CoPr3Mn2Co7 cuboctahedra. There are two shorter (2.45 Å) and one longer (2.67 Å) Co–Co bond lengths. In the ninth Co site, Co is bonded to one Er, two equivalent Pr, two Mn, and seven Co atoms to form a mixture of distorted edge, face, and corner-sharing CoPr2ErMn2Co7 cuboctahedra. There are two shorter (2.43 Å) and one longer (2.68 Å) Co–Co bond lengths. In the tenth Co site, Co is bonded to three Pr, two Mn, and seven Co atoms to form distorted CoPr3Mn2Co7 cuboctahedra that share corners with ten CoPr3Mn2Co7 cuboctahedra, edges with five CoPr2ErMn2Co7 cuboctahedra, and faces with seven CoPr2ErMn2Co7 cuboctahedra. There are two shorter (2.45 Å) and one longer (2.66 Å) Co–Co bond lengths. In the eleventh Co site, Co is bonded to one Er, two Pr, two equivalent Mn, one Fe, and six Co atoms to form distorted CoPr2ErMn2FeCo6 cuboctahedra that share corners with ten CoPr3Mn2Co7 cuboctahedra, edges with five CoPr2ErMn2Co7 cuboctahedra, and faces with seven CoPr3Mn2Co7 cuboctahedra. In the twelfth Co site, Co is bonded to one Er, two Pr, two equivalent Mn, one Fe, and six Co atoms to form distorted CoPr2ErMn2FeCo6 cuboctahedra that share corners with ten CoPr2ErMn2Co7 cuboctahedra, edges with five CoPr3Mn2Co7 cuboctahedra, and faces with seven CoPr2ErMn2Co7 cuboctahedra. In the thirteenth Co site, Co is bonded to two equivalent Er, one Pr, two Mn, one Fe, and six Co atoms to form a mixture of distorted edge, face, and corner-sharing CoPrEr2Mn2FeCo6 cuboctahedra. In the fourteenth Co site, Co is bonded to three Pr, two Mn, one Fe, and six Co atoms to form distorted CoPr3Mn2FeCo6 cuboctahedra that share corners with ten CoPr2ErMn2Co7 cuboctahedra, edges with five CoPr3Mn2Co7 cuboctahedra, and faces with seven CoPr3Mn2Co7 cuboctahedra. In the fifteenth Co site, Co is bonded in a 4-coordinate geometry to one Pr, three Mn, one Fe, and nine Co atoms. In the sixteenth Co site, Co is bonded in a 4-coordinate geometry to one Pr, three Mn, one Fe, and nine Co atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Er4CdNi by Materials Project

Er4NiCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All Er–Ni bond lengths are 2.78 Å. All Er–Cd bond lengths are 3.38 Å. In the second Er site, Er is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent Cd atoms. Both Er–Ni bond lengths are 2.78 Å. Both Er–Cd bond lengths are 3.44 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Cd atoms. Both Er–Ni bond lengths are 3.43 Å. Both Er–Cd bond lengths are 3.20 Å. Ni is bonded in a 6-coordinate geometry to nine Er atoms. Cd is bonded to nine Er and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdEr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.10 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Er4CdIr by Materials Project

Er4IrCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Er–Ir bond lengths are 2.80 Å. All Er–Cd bond lengths are 3.41 Å. In the second Er site, Er is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent Cd atoms. Both Er–Ir bond lengths are 2.79 Å. Both Er–Cd bond lengths are 3.47 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Cd atoms. Both Er–Ir bond lengths are 3.45 Å. Both Er–Cd bond lengths are 3.23 Å. Ir is bonded in a 6-coordinate geometry to nine Er atoms. Cd is bonded to nine Er and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdEr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.11 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Er4CdPd by Materials Project

Er4PdCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 3-coordinate geometry to three equivalent Pd and three equivalent Cd atoms. All Er–Pd bond lengths are 2.85 Å. All Er–Cd bond lengths are 3.35 Å. In the second Er site, Er is bonded in a distorted bent 150 degrees geometry to two equivalent Pd and two equivalent Cd atoms. Both Er–Pd bond lengths are 2.84 Å. Both Er–Cd bond lengths are 3.49 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent Cd atoms. Both Er–Pd bond lengths are 3.52 Å. Both Er–Cd bond lengths are 3.23 Å. Pd is bonded in a 6-coordinate geometry to nine Er atoms. Cd is bonded to nine Er and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdEr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.16 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Er2Al17 by Materials Project

Er2Al17 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 12-coordinate geometry to eighteen Al atoms. There are a spread of Er–Al bond distances ranging from 3.25–3.59 Å. In the second Er site, Er is bonded in a 2-coordinate geometry to twenty Al atoms. There are a spread of Er–Al bond distances ranging from 3.11–3.51 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Er and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–3.00 Å. In the second Al site, Al is bonded to two equivalent Er and ten Al atoms to form AlEr2Al10 cuboctahedra that share corners with fourteen AlEr2Al10 cuboctahedra, edges with six AlEr3Al9 cuboctahedra, and faces with ten AlEr2Al10 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.67–2.76 Å. In the third Al site, Al is bonded to two equivalent Er and ten Al atoms to form AlEr2Al10 cuboctahedra that share corners with fourteen AlEr2Al10 cuboctahedra, edges with six AlEr3Al9 cuboctahedra, and faces with ten AlEr2Al10 cuboctahedra. There are four shorter (2.67 Å) and four longer (2.77 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.94 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.97 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two Er and eight Al atoms. There are two shorter (2.74 Å) and two longer (2.79 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded to three Er and nine Al atoms to form a mixture of distorted corner, edge, and face-sharing AlEr3Al9 cuboctahedra. There are one shorter (2.68 Å) and one longer (2.69 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded to three Er and nine Al atoms to form a mixture of distorted corner, edge, and face-sharing AlEr3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Mn17C3 by Materials Project

Er2Mn17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (2.99 Å) and six longer (3.21 Å) Er–Mn bond lengths. All Er–C bond lengths are 2.49 Å. In the second Er site, Er is bonded in a trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (2.99 Å) and six longer (3.21 Å) Er–Mn bond lengths. All Er–C bond lengths are 2.49 Å. In the third Er site, Er is bonded in a trigonal planar geometry to three equivalent C atoms. All Er–C bond lengths are 2.43 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to two Er and ten Mn atoms to form MnEr2Mn10 cuboctahedra that share corners with four equivalent MnEr2Mn10 cuboctahedra, corners with two equivalent CEr2Mn4 octahedra, faces with six equivalent MnEr2Mn10 cuboctahedra, and faces with four equivalent CEr2Mn4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are eight shorter (2.44 Å) and two longer (2.63 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded in a single-bond geometry to four Mn and one C atom. Both Mn–Mn bond lengths are 2.63 Å. The Mn–C bond length is 1.89 Å. In the third Mn site, Mn is bonded in a 2-coordinate geometry to one Er and thirteen Mn atoms. There are one shorter (2.30 Å) and three longer (2.64 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded in a single-bond geometry to three Mn and one C atom. The Mn–C bond length is 1.88 Å. C is bonded to two Er and four Mn atoms to form CEr2Mn4 octahedra that share corners with two equivalent MnEr2Mn10 cuboctahedra, corners with four equivalent CEr2Mn4 octahedra, and faces with four equivalent MnEr2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4CdPt by Materials Project

Er4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Er–Pt bond lengths are 2.84 Å. All Er–Cd bond lengths are 3.39 Å. In the second Er site, Er is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Er–Pt bond lengths are 2.82 Å. Both Er–Cd bond lengths are 3.49 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Er–Pt bond lengths are 3.50 Å. Both Er–Cd bond lengths are 3.24 Å. Pt is bonded in a 6-coordinate geometry to nine Er atoms. Cd is bonded to nine Er and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdEr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.16 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErFe2Co2B by Materials Project

ErFe2Co2B crystallizes in the orthorhombic Cmm2 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 Co atoms. All Er–Co bond lengths are 2.89 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to eight Fe, four equivalent Co, and six equivalent B atoms. There are six shorter (2.92 Å) and two longer (2.94 Å) Er–Fe bond lengths. All Er–Co bond lengths are 2.87 Å. There are two shorter (2.84 Å) and four longer (2.91 Å) Er–B bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Co, and two equivalent B atoms. Both Fe–Co bond lengths are 2.41 Å. Both Fe–B bond lengths are 2.08 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Co, and two equivalent B atoms. Both Fe–Co bond lengths are 2.46 Å. Both Fe–B bond lengths are 2.09 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Co, and two equivalent B atoms. Both Fe–Co bond lengths are 2.43 Å. Both Fe–B bond lengths are 2.09 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Er, four Fe, and two equivalent Co atoms. Both Co–Co bond lengths are 2.48 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Er, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.04 Å. B is bonded in a 6-coordinate geometry to three equivalent Er, four Fe, and two equivalent Co atoms.

36 MATERIALS SCIENCE↗