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DOE OSTI2020

Materials Data on Er4Fe34C3 by Materials Project

Er4Fe34C3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Er–Fe bond distances ranging from 3.03–3.36 Å. There are one shorter (2.49 Å) and one longer (2.50 Å) Er–C bond lengths. In the second Er site, Er is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Er–Fe bond distances ranging from 3.00–3.31 Å. The Er–C bond length is 2.52 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.78 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.77 Å. In the third Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.56 Å. The Fe–C bond length is 1.92 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.57 Å. The Fe–C bond length is 1.92 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.57 Å. The Fe–C bond length is 1.92 Å. In the sixth Fe site, Fe is bonded to three equivalent Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with thirteen FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with seven FeEr2Fe10 cuboctahedra, faces with ten FeEr2Fe10 cuboctahedra, and a faceface with one CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.63 Å. In the seventh Fe site, Fe is bonded to three equivalent Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with ten FeEr2Fe10 cuboctahedra, corners with four CEr2Fe4 octahedra, edges with four FeEr2Fe10 cuboctahedra, faces with five FeEr2Fe10 cuboctahedra, and faces with two CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.60 Å. In the eighth Fe site, Fe is bonded to three equivalent Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with thirteen FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with six FeEr2Fe10 cuboctahedra, faces with ten FeEr2Fe10 cuboctahedra, and a faceface with one CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.61 Å. In the ninth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.48 Å. The Fe–C bond length is 1.86 Å. In the tenth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.41–2.48 Å. The Fe–C bond length is 1.85 Å. In the eleventh Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.46 Å. The Fe–C bond length is 1.86 Å. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.51 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er and ten Fe atoms. Both Fe–Fe bond lengths are 2.44 Å. In the fourteenth Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form distorted FeEr2Fe10 cuboctahedra that share corners with nine FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with three FeEr2Fe10 cuboctahedra, an edgeedge with one CEr2Fe4 octahedra, and faces with twelve FeEr2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are one shorter (2.43 Å) and one longer (2.44 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with eight FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with two equivalent FeEr3Fe9 cuboctahedra, faces with six FeEr2Fe10 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. In the sixteenth Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with eight FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with six FeEr3Fe9 cuboctahedra, and faces with ten FeEr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. In the seventeenth Fe site, Fe is bonded to two Er and ten Fe atoms to form distorted FeEr2Fe10 cuboctahedra that share corners with ten FeEr2Fe10 cuboctahedra, a cornercorner with one CEr2Fe4 octahedra, edges with four FeEr3Fe9 cuboctahedra, faces with eight FeEr2Fe10 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. In the eighteenth Fe site, Fe is bonded to two Er and ten Fe atoms to form distorted FeEr2Fe10 cuboctahedra that share corners with thirteen FeEr2Fe10 cuboctahedra, edges with three FeEr3Fe9 cuboctahedra, faces with nine FeEr2Fe10 cuboctahedra, and faces with three CEr2Fe4 octahedra. There are two inequivalent C sites. In the first C site, C is bonded to two Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with ten FeEr2Fe10 cuboctahedra, a cornercorner with one CEr2Fe4 octahedra, an edgeedge with one FeEr2Fe10 cuboctahedra, and faces with seven FeEr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°. In the second C site, C is bonded to two equivalent Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with six FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, and faces with six FeEr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErGePd by Materials Project

ErPdGe crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. All Er–Pd bond lengths are 3.11 Å. There are four shorter (3.07 Å) and two longer (3.21 Å) Er–Ge bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Er–Pd bond distances ranging from 2.95–3.19 Å. There are a spread of Er–Ge bond distances ranging from 3.02–3.28 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.19 Å) and four longer (3.24 Å) Er–Pd bond lengths. There are two shorter (2.98 Å) and four longer (3.01 Å) Er–Ge bond lengths. In the fourth Er site, Er is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Er–Pd bond distances ranging from 3.04–3.14 Å. There are a spread of Er–Ge bond distances ranging from 3.07–3.21 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Er and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.57–2.74 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Er and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.55–2.92 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Er, one Pd, and three Ge atoms. The Pd–Pd bond length is 2.99 Å. There are two shorter (2.54 Å) and one longer (2.57 Å) Pd–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Er, three Pd, and one Ge atom. The Ge–Ge bond length is 2.74 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Er and four Pd atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Er and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Ni7B2 by Materials Project

Er3Ni7B2 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 12-coordinate geometry to one Er and twelve Ni atoms. The Er–Er bond length is 3.10 Å. There are a spread of Er–Ni bond distances ranging from 2.95–3.02 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to one Er and twelve Ni atoms. The Er–Er bond length is 3.10 Å. There are a spread of Er–Ni bond distances ranging from 2.95–3.02 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to two Er, twelve equivalent Ni, and six B atoms. All Er–Ni bond lengths are 2.91 Å. All Er–B bond lengths are 2.91 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to five Er, one Ni, and two B atoms. The Ni–Ni bond length is 2.56 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded to six Er and six equivalent Ni atoms to form edge-sharing NiEr6Ni6 cuboctahedra. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Er and six equivalent Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Er and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba17Er16Zn8Pt4O57 by Materials Project

Ba17Er16Pt4Zn8O57 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.10 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.26 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.34 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.33 Å. In the fifth Ba site, Ba is bonded in a distorted q6 geometry to ten O atoms. There are two shorter (2.87 Å) and eight longer (2.93 Å) Ba–O bond lengths. There are four inequivalent Er sites. In the first Er site, Er is bonded to seven O atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, edges with three ErO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Er–O bond distances ranging from 2.27–2.39 Å. In the second Er site, Er is bonded to seven O atoms to form distorted ErO7 pentagonal bipyramids that share a cornercorner with one ErO7 pentagonal bipyramid, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one ErO7 pentagonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent ErO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.28–2.43 Å. In the third Er site, Er is bonded to seven O atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent ErO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Er–O bond distances ranging from 2.22–2.53 Å. In the fourth Er site, Er is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Er–O bond distances ranging from 2.29–2.47 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent ErO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two ErO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.05–2.11 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Zn–O bond distances ranging from 1.96–2.15 Å. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with four ErO7 pentagonal bipyramids and edges with two equivalent ErO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.98–2.16 Å. There are ten inequivalent O sites. In the first O site, O is bonded to two Ba, three Er, and one Zn atom to form distorted OBa2Er3Zn octahedra that share corners with ten OBa4ErZn octahedra, edges with two equivalent OBa2Er3Zn octahedra, and faces with four OBa2Er4 octahedra. The corner-sharing octahedra tilt angles range from 0–76°. In the second O site, O is bonded to three Ba, one Er, one Pt, and one Zn atom to form distorted OBa3ErZnPt octahedra that share corners with eight OBa4ErZn octahedra and faces with five OBa5Zn octahedra. The corner-sharing octahedra tilt angles range from 47–58°. In the third O site, O is bonded in a 4-coordinate geometry to two Ba, three Er, and one Zn atom. In the fourth O site, O is bonded to four Ba, one Er, and one Pt atom to form distorted OBa4ErPt octahedra that share corners with eight OBa4ErZn octahedra, edges with five OBa4ErZn octahedra, and faces with two equivalent OBa3ErZnPt octahedra. The corner-sharing octahedra tilt angles range from 3–59°. In the fifth O site, O is bonded in a 6-coordinate geometry to three Ba, two Er, and one Pt atom. In the sixth O site, O is bonded to four Ba, one Er, and one Zn atom to form distorted OBa4ErZn octahedra that share corners with nine OBa4ErZn octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa2Er3Zn octahedra. The corner-sharing octahedra tilt angles range from 3–58°. In the seventh O site, O is bonded in a 4-coordinate geometry to two Ba, three Er, and one Zn atom. In the eighth O site, O is bonded to five Ba and one Zn atom to form distorted OBa5Zn octahedra that share corners with eight OBa5Zn octahedra, edges with eight OBa4ErZn octahedra, and faces with two equivalent OBa3ErZnPt octahedra. The corner-sharing octahedra tilt angles range from 13–55°. In the ninth O site, O is bonded to four equivalent Ba, one Er, and one Pt atom to form OBa4ErPt octahedra that share corners with nine OBa4ErPt octahedra, edges with five equivalent OBa4ErPt octahedra, and faces with two equivalent OBa3ErZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the tenth O site, O is bonded to two equivalent Ba and four equivalent Er atoms to form OBa2Er4 octahedra that share corners with ten OBa2Er4 octahedra and faces with eight equivalent OBa2Er3Zn octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5Al3Ni3Ge4 by Materials Project

Er5Ni3Al3Ge4 crystallizes in the orthorhombic Pmmn 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 four Ni, four Al, and four Ge atoms. There are a spread of Er–Ni bond distances ranging from 2.87–3.00 Å. There are two shorter (3.22 Å) and two longer (3.25 Å) Er–Al bond lengths. There are two shorter (2.90 Å) and two longer (2.95 Å) Er–Ge bond lengths. In the second Er site, Er is bonded in a 6-coordinate geometry to three equivalent Ni, two equivalent Al, and five Ge atoms. There are one shorter (2.94 Å) and two longer (3.21 Å) Er–Ni bond lengths. Both Er–Al bond lengths are 3.17 Å. There are a spread of Er–Ge bond distances ranging from 2.90–2.97 Å. In the third Er site, Er is bonded in a 5-coordinate geometry to one Ni, six Al, and four equivalent Ge atoms. The Er–Ni bond length is 2.80 Å. There are two shorter (3.21 Å) and four longer (3.22 Å) Er–Al bond lengths. All Er–Ge bond lengths are 2.94 Å. There are two inequivalent Ni sites. In the first Ni site, 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 2.43–2.54 Å. In the second Ni site, Ni is bonded in a distorted q6 geometry to three Er and six Al atoms. There are four shorter (2.60 Å) and two longer (2.63 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Er, two equivalent Ni, two Al, and two Ge atoms to form a mixture of distorted face and edge-sharing AlEr6Al2Ni2Ge2 cuboctahedra. There are one shorter (2.72 Å) and one longer (2.73 Å) Al–Al bond lengths. Both Al–Ge bond lengths are 2.77 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to six Er, two equivalent Ni, two equivalent Al, and two equivalent Ge atoms. Both Al–Ge bond lengths are 2.67 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Er, one Ni, and two Al atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Er, three equivalent Ni, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er11(In3Si2)2 by Materials Project

Er11(In3Si2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to four equivalent In and three Si atoms. There are two shorter (3.34 Å) and two longer (3.40 Å) Er–In bond lengths. There are a spread of Er–Si bond distances ranging from 3.04–3.15 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to four In and three Si atoms. There are two shorter (3.06 Å) and two longer (3.32 Å) Er–In bond lengths. All Er–Si bond lengths are 2.95 Å. In the third Er site, Er is bonded in a 7-coordinate geometry to three In and four Si atoms. There are one shorter (3.27 Å) and two longer (3.43 Å) Er–In bond lengths. There are two shorter (2.80 Å) and two longer (3.28 Å) Er–Si bond lengths. In the fourth Er site, Er is bonded in a 9-coordinate geometry to eight In and one Si atom. There are four shorter (3.31 Å) and four longer (3.44 Å) Er–In bond lengths. The Er–Si bond length is 3.44 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Er and two In atoms. There are one shorter (2.91 Å) and one longer (3.02 Å) In–In bond lengths. In the second In site, In is bonded in a 11-coordinate geometry to seven Er and four In atoms. Both In–In bond lengths are 2.93 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to eight Er atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Er atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Ir2 by Materials Project

Er3Ir2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Er–Ir bond distances ranging from 2.87–3.45 Å. In the second Er site, Er is bonded in a 4-coordinate geometry to four Ir atoms. There are two shorter (2.70 Å) and two longer (2.82 Å) Er–Ir bond lengths. In the third Er site, Er is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Er–Ir bond distances ranging from 2.84–3.20 Å. In the fourth Er site, Er is bonded in a tetrahedral geometry to four equivalent Ir atoms. All Er–Ir bond lengths are 2.88 Å. In the fifth Er site, Er is bonded in a 5-coordinate geometry to six Ir atoms. There are a spread of Er–Ir bond distances ranging from 2.76–3.42 Å. There are six inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Er atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Er atoms. In the third Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Er atoms. In the fourth Ir site, Ir is bonded in a 10-coordinate geometry to eight equivalent Er atoms. In the fifth Ir site, Ir is bonded in a 6-coordinate geometry to eight Er atoms. In the sixth Ir site, Ir is bonded in a 10-coordinate geometry to ten Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er11(In3Ge2)2 by Materials Project

Er11(In3Ge2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to four equivalent In and three Ge atoms. There are two shorter (3.35 Å) and two longer (3.42 Å) Er–In bond lengths. There are a spread of Er–Ge bond distances ranging from 3.05–3.21 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to four In and three Ge atoms. There are two shorter (3.06 Å) and two longer (3.33 Å) Er–In bond lengths. All Er–Ge bond lengths are 2.98 Å. In the third Er site, Er is bonded in a 7-coordinate geometry to three In and four Ge atoms. There are one shorter (3.27 Å) and two longer (3.44 Å) Er–In bond lengths. There are two shorter (2.81 Å) and two longer (3.33 Å) Er–Ge bond lengths. In the fourth Er site, Er is bonded in a 9-coordinate geometry to eight In and one Ge atom. There are four shorter (3.33 Å) and four longer (3.44 Å) Er–In bond lengths. The Er–Ge bond length is 3.48 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Er and two In atoms. There are one shorter (2.93 Å) and one longer (3.04 Å) In–In bond lengths. In the second In site, In is bonded in a 11-coordinate geometry to seven Er and four In atoms. Both In–In bond lengths are 2.95 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight Er atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Er atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdErAl6 by Materials Project

ErGdAl6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, faces with three equivalent ErAl12 cuboctahedra, and faces with five GdAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.04–3.11 Å. In the second Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, a faceface with one ErAl12 cuboctahedra, and faces with seven GdAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.03–3.11 Å. In the third Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with three equivalent GdAl12 cuboctahedra, corners with six equivalent ErAl12 cuboctahedra, faces with three equivalent GdAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.00–3.12 Å. There are three inequivalent Gd sites. In the first Gd site, Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with nine GdAl12 cuboctahedra, faces with three equivalent GdAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are a spread of Gd–Al bond distances ranging from 3.01–3.12 Å. In the second Gd site, Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with nine GdAl12 cuboctahedra and faces with seven ErAl12 cuboctahedra. There are a spread of Gd–Al bond distances ranging from 3.01–3.12 Å. In the third Gd site, Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with three equivalent ErAl12 cuboctahedra, corners with six equivalent GdAl12 cuboctahedra, faces with three equivalent GdAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are a spread of Gd–Al bond distances ranging from 3.01–3.12 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two Er, two equivalent Gd, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.89 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Er, three Gd, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.89 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two Er, two equivalent Gd, and six Al atoms. All Al–Al bond lengths are 2.89 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to one Er, three Gd, and six Al atoms. There are two shorter (2.89 Å) and two longer (2.90 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 10-coordinate geometry to three Er, one Gd, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.88 Å. In the sixth Al site, Al is bonded in a 10-coordinate geometry to one Er, three Gd, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.89 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to three Er, one Gd, and six Al atoms. Both Al–Al bond lengths are 2.88 Å. In the eighth Al site, Al is bonded in a 10-coordinate geometry to one Er, three Gd, and six Al atoms. Both Al–Al bond lengths are 2.89 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to three Er, one Gd, and eight Al atoms. There are two shorter (3.08 Å) and two longer (3.09 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, two Gd, and eight Al atoms. All Al–Al bond lengths are 3.09 Å. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to three Er, one Gd, and eight Al atoms. There are one shorter (3.11 Å) and one longer (3.12 Å) Al–Al bond lengths. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, two Gd, and eight Al atoms. Both Al–Al bond lengths are 3.11 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4MgCo by Materials Project

MgEr4Co crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Er atoms to form a mixture of corner and face-sharing MgEr9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.01 Å. There are a spread of Mg–Er bond distances ranging from 3.23–3.47 Å. There are three inequivalent Er sites. In the first Er site, Er is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Er, and three equivalent Co atoms. All Er–Er bond lengths are 3.42 Å. All Er–Co bond lengths are 2.74 Å. In the second Er site, Er is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Er, and two equivalent Co atoms. All Er–Er bond lengths are 3.55 Å. Both Er–Co bond lengths are 2.73 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to two equivalent Mg, ten Er, and two equivalent Co atoms. All Er–Er bond lengths are 3.55 Å. Both Er–Co bond lengths are 3.41 Å. Co is bonded in a 6-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er7Co6Sn23 by Materials Project

Er7Co6Sn23 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 distorted hexagonal planar geometry to six Sn atoms. All Er–Sn bond lengths are 3.58 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to two equivalent Co and ten Sn atoms. Both Er–Co bond lengths are 2.91 Å. There are a spread of Er–Sn bond distances ranging from 3.37–3.61 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to two Co and ten Sn atoms. There are one shorter (2.90 Å) and one longer (2.92 Å) Er–Co bond lengths. There are a spread of Er–Sn bond distances ranging from 3.37–3.61 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Er and four Sn atoms to form distorted CoEr2Sn4 octahedra that share a cornercorner with one SnSn6 octahedra, corners with two equivalent CoEr2Sn4 octahedra, and edges with two equivalent CoEr2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 11–23°. There are a spread of Co–Sn bond distances ranging from 2.33–2.49 Å. In the second Co site, Co is bonded to two Er and four Sn atoms to form distorted CoEr2Sn4 octahedra that share a cornercorner with one SnSn6 octahedra, corners with two CoEr2Sn4 octahedra, and edges with two CoEr2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 10–23°. There are a spread of Co–Sn bond distances ranging from 2.33–2.49 Å. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to two equivalent Er, one Co, and two Sn atoms. There are one shorter (2.79 Å) and one longer (3.07 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a distorted single-bond geometry to two Er, one Co, and two Sn atoms. There are one shorter (2.79 Å) and one longer (3.08 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded to six Sn atoms to form SnSn6 octahedra that share corners with six CoEr2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to three Er and two Co atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to three Er and two equivalent Co atoms. In the sixth Sn site, Sn is bonded in a distorted trigonal non-coplanar geometry to three Er, three Co, and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to three Er and four Sn atoms. There are one shorter (3.15 Å) and two longer (3.16 Å) Sn–Sn bond lengths. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Er and four Sn atoms. Both Sn–Sn bond lengths are 3.20 Å. In the ninth Sn site, Sn is bonded in a 8-coordinate geometry to four Er and four Sn atoms. The Sn–Sn bond length is 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErNiSn2 by Materials Project

ErNiSn2 crystallizes in the orthorhombic Pnma 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 six Ni and eight Sn atoms. There are a spread of Er–Ni bond distances ranging from 3.27–3.50 Å. There are a spread of Er–Sn bond distances ranging from 3.10–3.18 Å. In the second Er site, Er is bonded in a 11-coordinate geometry to three Ni and nine Sn atoms. There are two shorter (3.06 Å) and one longer (3.50 Å) Er–Ni bond lengths. There are a spread of Er–Sn bond distances ranging from 3.13–3.53 Å. In the third Er site, Er is bonded in a 1-coordinate geometry to four Ni and nine Sn atoms. There are two shorter (3.11 Å) and two longer (3.25 Å) Er–Ni bond lengths. There are a spread of Er–Sn bond distances ranging from 3.11–3.57 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to five Er and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.75 Å. In the second Ni site, Ni is bonded in a 7-coordinate geometry to three Er and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.50–2.80 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to five Er and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.67 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Er, three equivalent Ni, and one Sn atom. The Sn–Sn bond length is 2.98 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Er and three Ni atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four Er and two Ni atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to four Er and three Ni atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four Er, three Ni, and one Sn atom. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to four Er and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Rh2 by Materials Project

Er3Rh2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six Rh atoms. There are a spread of Er–Rh bond distances ranging from 2.86–3.44 Å. In the second Er site, Er is bonded in a 4-coordinate geometry to four Rh atoms. There are two shorter (2.70 Å) and two longer (2.82 Å) Er–Rh bond lengths. In the third Er site, Er is bonded to six Rh atoms to form distorted ErRh6 octahedra that share an edgeedge with one ErRh6 octahedra and an edgeedge with one ErRh4 tetrahedra. There are a spread of Er–Rh bond distances ranging from 2.82–3.19 Å. In the fourth Er site, Er is bonded to four equivalent Rh atoms to form edge-sharing ErRh4 tetrahedra. All Er–Rh bond lengths are 2.88 Å. In the fifth Er site, Er is bonded in a 5-coordinate geometry to six Rh atoms. There are a spread of Er–Rh bond distances ranging from 2.74–3.42 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Er atoms. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Er atoms. In the third Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Er atoms. In the fourth Rh site, Rh is bonded in a 10-coordinate geometry to eight equivalent Er atoms. In the fifth Rh site, Rh is bonded in a 6-coordinate geometry to eight Er atoms. In the sixth Rh site, Rh is bonded in a 10-coordinate geometry to ten Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4MgRh by Materials Project

MgEr4Rh crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Er atoms to form a mixture of corner and face-sharing MgEr9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Er bond distances ranging from 3.30–3.53 Å. There are three inequivalent Er sites. In the first Er site, Er is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Er, and three equivalent Rh atoms. All Er–Er bond lengths are 3.51 Å. All Er–Rh bond lengths are 2.80 Å. In the second Er site, Er is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Er, and two equivalent Rh atoms. All Er–Er bond lengths are 3.62 Å. Both Er–Rh bond lengths are 2.80 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to two equivalent Mg, ten Er, and two equivalent Rh atoms. All Er–Er bond lengths are 3.58 Å. Both Er–Rh bond lengths are 3.50 Å. Rh is bonded in a 6-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErTh by Materials Project

ThEr is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six Er atoms to form ThEr6Th6 cuboctahedra that share corners with twelve ThEr6Th6 cuboctahedra, edges with twelve ThEr6Th6 cuboctahedra, edges with twelve ErEr6Th6 cuboctahedra, faces with six equivalent ThEr6Th6 cuboctahedra, and faces with twelve ErEr6Th6 cuboctahedra. All Th–Th bond lengths are 3.54 Å. All Th–Er bond lengths are 3.53 Å. In the second Th site, Th is bonded to ten equivalent Th and six Er atoms to form ThEr6Th10 cuboctahedra that share corners with ten ErEr6Th6 cuboctahedra, corners with twelve ThEr6Th6 cuboctahedra, edges with eight ErEr6Th6 cuboctahedra, edges with sixteen ThEr6Th6 cuboctahedra, faces with sixteen equivalent ThEr6Th10 cuboctahedra, and faces with eighteen ErEr6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.54–7.08 Å. All Th–Er bond lengths are 3.53 Å. There are three inequivalent Er sites. In the first Er site, Er is bonded to six equivalent Th and six equivalent Er atoms to form ErEr6Th6 cuboctahedra that share corners with twelve ErEr6Th6 cuboctahedra, edges with twelve equivalent ThEr6Th6 cuboctahedra, edges with twelve ErEr6Th6 cuboctahedra, faces with six equivalent ErEr6Th6 cuboctahedra, and faces with twelve equivalent ThEr6Th6 cuboctahedra. All Er–Er bond lengths are 3.54 Å. In the second Er site, Er is bonded to six Th and six equivalent Er atoms to form ErEr6Th6 cuboctahedra that share corners with five equivalent ThEr6Th10 cuboctahedra, corners with twelve ErEr6Th6 cuboctahedra, edges with ten ThEr6Th6 cuboctahedra, edges with twelve ErEr6Th6 cuboctahedra, faces with six equivalent ErEr6Th6 cuboctahedra, and faces with fifteen ThEr6Th6 cuboctahedra. All Er–Th bond lengths are 3.53 Å. All Er–Er bond lengths are 3.54 Å. In the third Er site, Er is bonded to six Th and six equivalent Er atoms to form ErEr6Th6 cuboctahedra that share corners with five equivalent ThEr6Th10 cuboctahedra, corners with twelve ErEr6Th6 cuboctahedra, edges with ten ThEr6Th6 cuboctahedra, edges with twelve ErEr6Th6 cuboctahedra, faces with six equivalent ErEr6Th6 cuboctahedra, and faces with fifteen ThEr6Th6 cuboctahedra. All Er–Er bond lengths are 3.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErSiRh2 by Materials Project

ErRh2Si 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 9-coordinate geometry to one Er and nine equivalent Rh atoms. The Er–Er bond length is 3.19 Å. There are three shorter (2.98 Å) and six longer (3.10 Å) Er–Rh bond lengths. In the second Er site, Er is bonded in a 9-coordinate geometry to one Er and nine equivalent Rh atoms. The Er–Er bond length is 3.19 Å. There are three shorter (2.98 Å) and six longer (3.10 Å) Er–Rh bond lengths. In the third Er site, Er is bonded in a 6-coordinate geometry to two Er, twelve equivalent Rh, and six Si atoms. All Er–Rh bond lengths are 3.31 Å. All Er–Si bond lengths are 3.21 Å. Rh is bonded in a 12-coordinate geometry to five Er, four equivalent Rh, and three Si atoms. There are two shorter (2.77 Å) and two longer (2.78 Å) Rh–Rh bond lengths. There are two shorter (2.41 Å) and one longer (2.53 Å) Rh–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Rh atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Rh atoms. In the third Si site, Si is bonded in a distorted cuboctahedral geometry to six equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er11(AlGe4)2 by Materials Project

Al2Er11Ge8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to four equivalent Al and five Ge atoms. All Er–Al bond lengths are 3.26 Å. There are four shorter (3.19 Å) and one longer (3.50 Å) Er–Ge bond lengths. In the second Er site, Er is bonded to one Al and six Ge atoms to form distorted ErAlGe6 pentagonal bipyramids that share corners with eight equivalent ErGe7 pentagonal bipyramids, an edgeedge with one ErAlGe6 pentagonal bipyramid, and faces with six ErAlGe6 pentagonal bipyramids. The Er–Al bond length is 3.13 Å. There are a spread of Er–Ge bond distances ranging from 2.76–3.38 Å. In the third Er site, Er is bonded to seven Ge atoms to form distorted ErGe7 pentagonal bipyramids that share corners with seven ErAlGe6 pentagonal bipyramids, edges with two equivalent ErGe7 pentagonal bipyramids, and faces with six ErAlGe6 pentagonal bipyramids. There are a spread of Er–Ge bond distances ranging from 2.88–3.27 Å. In the fourth Er site, Er is bonded in a 5-coordinate geometry to two equivalent Al and five Ge atoms. Both Er–Al bond lengths are 3.11 Å. There are a spread of Er–Ge bond distances ranging from 2.89–3.03 Å. Al is bonded in a 11-coordinate geometry to seven Er, two equivalent Al, and two equivalent Ge atoms. Both Al–Al bond lengths are 2.67 Å. Both Al–Ge bond lengths are 3.13 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight Er atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Er atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight Er atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to eight Er, one Al, and one Ge atom. The Ge–Ge bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Co7B3 by Materials Project

Er2Co7B3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a distorted hexagonal planar geometry to six equivalent Co atoms. All Er–Co bond lengths are 2.88 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to two equivalent Er, twelve equivalent Co, and six equivalent B atoms. Both Er–Er bond lengths are 3.06 Å. All Er–Co bond lengths are 2.90 Å. All Er–B bond lengths are 2.88 Å. In the third Er site, Er is bonded in a 6-coordinate geometry to one Er, twelve Co, and six equivalent B atoms. There are six shorter (2.84 Å) and six longer (2.96 Å) Er–Co bond lengths. All Er–B bond lengths are 2.89 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Er and six equivalent Co atoms. All Co–Co bond lengths are 2.45 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 2.05 Å. In the third Co site, Co is bonded in a distorted square co-planar geometry to four Er and four B atoms. There are two shorter (2.06 Å) and two longer (2.07 Å) Co–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Er and six equivalent Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Er and six Co atoms.

36 MATERIALS SCIENCE↗