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DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er10Ru10C19 by Materials Project

Er10Ru10C19 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to nine C+2.74- atoms. There are a spread of Er–C bond distances ranging from 2.63–3.10 Å. In the second Er3+ site, Er3+ is bonded in a 10-coordinate geometry to ten C+2.74- atoms. There are a spread of Er–C bond distances ranging from 2.66–2.85 Å. In the third Er3+ site, Er3+ is bonded to six C+2.74- atoms to form distorted ErC6 pentagonal pyramids that share corners with two equivalent CEr4Ru2C pentagonal bipyramids, corners with four ErC7 pentagonal bipyramids, edges with two equivalent RuC4 tetrahedra, and faces with two equivalent ErC6 pentagonal pyramids. There are a spread of Er–C bond distances ranging from 2.55–2.63 Å. In the fourth Er3+ site, Er3+ is bonded to six C+2.74- atoms to form distorted ErC6 pentagonal pyramids that share corners with two equivalent ErC7 pentagonal bipyramids, corners with two equivalent CEr4Ru2C pentagonal bipyramids, an edgeedge with one ErC7 pentagonal bipyramid, edges with two equivalent RuC4 tetrahedra, and faces with two equivalent ErC6 pentagonal pyramids. There are a spread of Er–C bond distances ranging from 2.54–2.66 Å. In the fifth Er3+ site, Er3+ is bonded to six C+2.74- atoms to form distorted ErC6 pentagonal pyramids that share corners with two equivalent ErC7 pentagonal bipyramids, corners with two equivalent CEr4Ru2C pentagonal bipyramids, an edgeedge with one ErC7 pentagonal bipyramid, edges with two equivalent RuC4 tetrahedra, and faces with two equivalent ErC6 pentagonal pyramids. There are a spread of Er–C bond distances ranging from 2.52–2.68 Å. In the sixth Er3+ site, Er3+ is bonded to six C+2.74- atoms to form distorted ErC6 pentagonal pyramids that share corners with two equivalent CEr4Ru2C pentagonal bipyramids, edges with two ErC7 pentagonal bipyramids, edges with two equivalent RuC4 tetrahedra, and faces with two equivalent ErC6 pentagonal pyramids. There are a spread of Er–C bond distances ranging from 2.56–2.67 Å. In the seventh Er3+ site, Er3+ is bonded to seven C+2.74- atoms to form ErC7 pentagonal bipyramids that share a cornercorner with one ErC7 pentagonal bipyramid, corners with four CEr4Ru2C pentagonal bipyramids, corners with four ErC6 pentagonal pyramids, corners with two equivalent RuC4 tetrahedra, edges with two ErC6 pentagonal pyramids, and edges with two equivalent RuC4 tetrahedra. There are a spread of Er–C bond distances ranging from 2.53–2.77 Å. In the eighth Er3+ site, Er3+ is bonded to seven C+2.74- atoms to form ErC7 pentagonal bipyramids that share a cornercorner with one ErC7 pentagonal bipyramid, corners with four CEr4Ru2C pentagonal bipyramids, corners with four ErC6 pentagonal pyramids, corners with two equivalent RuC4 tetrahedra, edges with two ErC6 pentagonal pyramids, and edges with two equivalent RuC4 tetrahedra. There are a spread of Er–C bond distances ranging from 2.57–2.76 Å. In the ninth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight C+2.74- atoms. There are a spread of Er–C bond distances ranging from 2.60–2.66 Å. In the tenth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight C+2.74- atoms. There are a spread of Er–C bond distances ranging from 2.60–2.62 Å. There are five inequivalent Ru+2.20+ sites. In the first Ru+2.20+ site, Ru+2.20+ is bonded in a distorted rectangular see-saw-like geometry to four C+2.74- atoms. There are a spread of Ru–C bond distances ranging from 2.11–2.26 Å. In the second Ru+2.20+ site, Ru+2.20+ is bonded in a 5-coordinate geometry to five C+2.74- atoms. There are a spread of Ru–C bond distances ranging from 2.09–2.27 Å. In the third Ru+2.20+ site, Ru+2.20+ is bonded in a 5-coordinate geometry to five C+2.74- atoms. There are a spread of Ru–C bond distances ranging from 2.08–2.27 Å. In the fourth Ru+2.20+ site, Ru+2.20+ is bonded to four C+2.74- atoms to form distorted RuC4 tetrahedra that share a cornercorner with one ErC7 pentagonal bipyramid, corners with two RuC4 tetrahedra, an edgeedge with one ErC7 pentagonal bipyramid, edges with two ErC6 pentagonal pyramids, and an edgeedge with one RuC4 tetrahedra. There are a spread of Ru–C bond distances ranging from 2.09–2.23 Å. In the fifth Ru+2.20+ site, Ru+2.20+ is bonded to four C+2.74- atoms to form distorted RuC4 tetrahedra that share a cornercorner with one ErC7 pentagonal bipyramid, corners with two RuC4 tetrahedra, an edgeedge with one ErC7 pentagonal bipyramid, edges with two ErC6 pentagonal pyramids, and an edgeedge with one RuC4 tetrahedra. There are a spread of Ru–C bond distances ranging from 2.09–2.23 Å. There are ten inequivalent C+2.74- sites. In the first C+2.74- site, C+2.74- is bonded in a 6-coordinate geometry to three Er3+ and six Ru+2.20+ atoms. In the second C+2.74- site, C+2.74- is bonded in a 7-coordinate geometry to three Er3+, three Ru+2.20+, and one C+2.74- atom. The C–C bond length is 1.48 Å. In the third C+2.74- site, C+2.74- is bonded in a 7-coordinate geometry to four Er3+, two Ru+2.20+, and one C+2.74- atom. The C–C bond length is 1.37 Å. In the fourth C+2.74- site, C+2.74- is bonded in a 7-coordinate geometry to four Er3+, two Ru+2.20+, and one C+2.74- atom. The C–C bond length is 1.37 Å. In the fifth C+2.74- site, C+2.74- is bonded to four Er3+, two Ru+2.20+, and one C+2.74- atom to form distorted CEr4Ru2C pentagonal bipyramids that share a cornercorner with one ErC7 pentagonal bipyramid, corners with three CEr4Ru2C pentagonal bipyramids, corners with two ErC6 pentagonal pyramids, edges with two equivalent CEr4Ru2C pentagonal bipyramids, and a faceface with one CEr4Ru2C pentagonal bipyramid. In the sixth C+2.74- site, C+2.74- is bonded to four Er3+, two Ru+2.20+, and one C+2.74- atom to form distorted CEr4Ru2C pentagonal bipyramids that share a cornercorner with one ErC7 pentagonal bipyramid, corners with three CEr4Ru2C pentagonal bipyramids, corners with two ErC6 pentagonal pyramids, edges with two equivalent CEr4Ru2C pentagonal bipyramids, and a faceface with one CEr4Ru2C pentagonal bipyramid. In the seventh C+2.74- site, C+2.74- is bonded to four Er3+, two Ru+2.20+, and one C+2.74- atom to form distorted CEr4Ru2C pentagonal bipyramids that share a cornercorner with one ErC7 pentagonal bipyramid, corners with five CEr4Ru2C pentagonal bipyramids, edges with three CEr4Ru2C pentagonal bipyramids, and a faceface with one CEr4Ru2C pentagonal bipyramid. The C–C bond length is 1.38 Å. In the eighth C+2.74- site, C+2.74- is bonded to four Er3+, two Ru+2.20+, and one C+2.74- atom to form distorted CEr4Ru2C pentagonal bipyramids that share a cornercorner with one ErC7 pentagonal bipyramid, corners with five CEr4Ru2C pentagonal bipyramids, edges with three CEr4Ru2C pentagonal bipyramids, and a faceface with one CEr4Ru2C pentagonal bipyramid. The C–C bond length is 1.37 Å. In the ninth C+2.74- site, C+2.74- is bonded in a 7-coordinate geometry to four Er3+, two Ru+2.20+, and one C+2.74- atom. In the tenth C+2.74- site, C+2.74- is bonded in a 7-coordinate geometry to four Er3+, two Ru+2.20+, and one C+2.74- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5C2Br9 by Materials Project

Er5C2Br9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to one C3- and five Br1- atoms to form distorted ErCBr5 octahedra that share a cornercorner with one ErCBr5 octahedra, a cornercorner with one ErC2Br5 pentagonal bipyramid, an edgeedge with one ErCBr5 octahedra, and edges with three ErC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. The Er–C bond length is 2.19 Å. There are a spread of Er–Br bond distances ranging from 2.73–3.11 Å. In the second Er3+ site, Er3+ is bonded to one C3- and five Br1- atoms to form distorted ErCBr5 octahedra that share a cornercorner with one ErCBr5 octahedra, a cornercorner with one ErC2Br5 pentagonal bipyramid, an edgeedge with one ErCBr5 octahedra, and edges with three ErC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. The Er–C bond length is 2.19 Å. There are a spread of Er–Br bond distances ranging from 2.73–3.08 Å. In the third Er3+ site, Er3+ is bonded to two C3- and five Br1- atoms to form distorted ErC2Br5 pentagonal bipyramids that share corners with two ErCBr5 octahedra, edges with two ErCBr5 octahedra, an edgeedge with one ErC2Br5 pentagonal bipyramid, and a faceface with one ErC2Br5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 6°. There are one shorter (2.44 Å) and one longer (2.50 Å) Er–C bond lengths. There are a spread of Er–Br bond distances ranging from 2.70–3.12 Å. In the fourth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to four C3- and three Br1- atoms. There are a spread of Er–C bond distances ranging from 2.48–2.66 Å. There are two shorter (2.85 Å) and one longer (2.89 Å) Er–Br bond lengths. In the fifth Er3+ site, Er3+ is bonded to two C3- and five Br1- atoms to form distorted ErC2Br5 pentagonal bipyramids that share edges with four ErCBr5 octahedra and a faceface with one ErC2Br5 pentagonal bipyramid. There are one shorter (2.44 Å) and one longer (2.50 Å) Er–C bond lengths. There are a spread of Er–Br bond distances ranging from 2.70–3.09 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Er3+ and one C3- atom. The C–C bond length is 1.44 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Er3+ and one C3- atom. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Er3+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Er3+ atoms. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Er3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Er3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Er3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the seventh Br1- site, Br1- is bonded in an L-shaped geometry to two Er3+ atoms. In the eighth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Er3+ atoms. In the ninth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCo3 by Materials Project

ErCo3 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 12-coordinate geometry to twelve Co atoms. There are a spread of Er–Co bond distances ranging from 2.85–3.08 Å. In the second Er site, Er is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are six shorter (2.86 Å) and twelve longer (3.17 Å) Er–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to five Er and seven Co atoms to form a mixture of edge, face, and corner-sharing CoEr5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.52 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Er and six equivalent Co atoms. In the third Co site, Co is bonded to six equivalent Er and six equivalent Co atoms to form CoEr6Co6 cuboctahedra that share corners with twelve equivalent CoEr5Co7 cuboctahedra, edges with six equivalent CoEr6Co6 cuboctahedra, and faces with eighteen equivalent CoEr5Co7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Si3Rh by Materials Project

Er2RhSi3 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve equivalent Si atoms to form ErSi12 cuboctahedra that share edges with twelve equivalent ErSi8Rh4 cuboctahedra and faces with eight ErSi12 cuboctahedra. There are six shorter (3.04 Å) and six longer (3.07 Å) Er–Si bond lengths. In the second Er site, Er is bonded to four equivalent Rh and eight equivalent Si atoms to form a mixture of distorted edge and face-sharing ErSi8Rh4 cuboctahedra. There are two shorter (3.00 Å) and two longer (3.14 Å) Er–Rh bond lengths. There are a spread of Er–Si bond distances ranging from 3.01–3.11 Å. Rh is bonded in a 3-coordinate geometry to six equivalent Er and three equivalent Si atoms. All Rh–Si bond lengths are 2.36 Å. Si is bonded in a 1-coordinate geometry to six Er, one Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.35 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4I5 by Materials Project

Er4I5 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 4-coordinate geometry to four I atoms. There are a spread of Er–I bond distances ranging from 3.08–3.31 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to five I atoms. There are a spread of Er–I bond distances ranging from 3.08–3.46 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Er atoms. In the second I site, I is bonded in a 4-coordinate geometry to four Er atoms. In the third I site, I is bonded in a distorted rectangular see-saw-like geometry to four equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5BiAu2 by Materials Project

Er5Au2Bi 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 in a distorted trigonal planar geometry to one Au and two equivalent Bi atoms. The Er–Au bond length is 2.87 Å. Both Er–Bi bond lengths are 3.14 Å. In the second Er site, Er is bonded in a square co-planar geometry to four equivalent Au atoms. All Er–Au bond lengths are 2.91 Å. Au is bonded to four Er and one Au atom to form distorted corner-sharing AuEr4Au trigonal bipyramids. The Au–Au bond length is 2.69 Å. Bi is bonded in a 8-coordinate geometry to eight equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErFe3 by Materials Project

ErFe3 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 12-coordinate geometry to twelve Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.92–3.02 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.93 Å) and twelve longer (3.21 Å) Er–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to five Er and seven Fe atoms to form a mixture of face, edge, and corner-sharing FeEr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.53 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Er and six equivalent Fe atoms. In the third Fe site, Fe is bonded to six equivalent Er and six equivalent Fe atoms to form FeEr6Fe6 cuboctahedra that share corners with twelve equivalent FeEr5Fe7 cuboctahedra, edges with six equivalent FeEr6Fe6 cuboctahedra, and faces with eighteen equivalent FeEr5Fe7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5NiPb3 by Materials Project

Er5NiPb3 crystallizes in the hexagonal P6_3/mcm 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 two equivalent Ni and five equivalent Pb atoms. Both Er–Ni bond lengths are 2.73 Å. There are a spread of Er–Pb bond distances ranging from 3.17–3.64 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Er–Pb bond lengths are 3.24 Å. Ni is bonded to six equivalent Er atoms to form face-sharing NiEr6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YEr4Al15 by Materials Project

Er4YAl15 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 to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent AlY2Er2Al8 cuboctahedra, corners with nine ErAl12 cuboctahedra, edges with twelve equivalent AlEr4Al8 cuboctahedra, a faceface with one YAl12 cuboctahedra, faces with six ErAl12 cuboctahedra, and faces with nine equivalent AlEr4Al8 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.01–3.04 Å. In the second Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with twelve ErAl12 cuboctahedra, edges with fifteen AlY2Er2Al8 cuboctahedra, faces with three equivalent ErAl12 cuboctahedra, faces with three equivalent YAl12 cuboctahedra, and faces with six AlEr4Al8 cuboctahedra. There are a spread of Er–Al bond distances ranging from 2.97–3.04 Å. Y is bonded to twelve Al atoms to form YAl12 cuboctahedra that share corners with six equivalent YAl12 cuboctahedra, corners with twelve equivalent AlEr4Al8 cuboctahedra, edges with six equivalent AlY2Er2Al8 cuboctahedra, faces with six equivalent AlY2Er2Al8 cuboctahedra, and faces with eight ErAl12 cuboctahedra. There are six shorter (3.04 Å) and six longer (3.07 Å) Y–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four Er and eight Al atoms to form distorted AlEr4Al8 cuboctahedra that share corners with two equivalent YAl12 cuboctahedra, corners with ten AlY2Er2Al8 cuboctahedra, edges with seven ErAl12 cuboctahedra, edges with eight equivalent AlEr4Al8 cuboctahedra, faces with four ErAl12 cuboctahedra, and faces with ten AlEr4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.93–3.07 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to three Er, one Y, and six Al atoms. There are two shorter (2.73 Å) and two longer (2.92 Å) Al–Al bond lengths. In the third Al site, Al is bonded to two equivalent Er, two equivalent Y, and eight Al atoms to form distorted AlY2Er2Al8 cuboctahedra that share corners with four equivalent ErAl12 cuboctahedra, corners with fourteen AlY2Er2Al8 cuboctahedra, edges with two equivalent YAl12 cuboctahedra, edges with four equivalent ErAl12 cuboctahedra, edges with four equivalent AlY2Er2Al8 cuboctahedra, faces with two equivalent ErAl12 cuboctahedra, faces with two equivalent YAl12 cuboctahedra, and faces with six AlEr4Al8 cuboctahedra. All Al–Al bond lengths are 3.04 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Ga8Co by Materials Project

Er2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Ga atoms to form ErGa12 cuboctahedra that share corners with eight equivalent ErGa12 cuboctahedra, edges with twelve GaEr4Ga8 cuboctahedra, faces with five equivalent ErGa12 cuboctahedra, and faces with eight GaEr4Ga8 cuboctahedra. There are a spread of Er–Ga bond distances ranging from 2.97–3.02 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.48 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Er and eight Ga atoms to form distorted GaEr4Ga8 cuboctahedra that share corners with four equivalent GaEr4Ga8 cuboctahedra, edges with eight equivalent ErGa12 cuboctahedra, edges with eight equivalent GaEr4Ga8 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with twelve GaEr4Ga8 cuboctahedra. There are four shorter (3.00 Å) and four longer (3.05 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Er and eight Ga atoms to form distorted GaEr4Ga8 cuboctahedra that share corners with eight equivalent GaEr4Ga8 cuboctahedra, edges with four equivalent ErGa12 cuboctahedra, edges with eight equivalent GaEr4Ga8 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with nine GaEr4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.95 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Co, and seven Ga atoms. There are one shorter (2.57 Å) and four longer (3.00 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Co, and seven Ga atoms. The Ga–Ga bond length is 2.57 Å. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Co, and seven Ga atoms. Both Ga–Er bond lengths are 2.97 Å. There are two shorter (2.95 Å) and four longer (3.00 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Co, and seven Ga atoms. Both Ga–Er bond lengths are 2.97 Å. Both Ga–Ga bond lengths are 2.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdEr4Al15 by Materials Project

Er4GdAl15 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 to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent AlGd2Er2Al8 cuboctahedra, corners with nine ErAl12 cuboctahedra, a faceface with one GdAl12 cuboctahedra, and faces with six ErAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 2.99–3.05 Å. In the second Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with twelve ErAl12 cuboctahedra, edges with six equivalent AlGd2Er2Al8 cuboctahedra, faces with three equivalent ErAl12 cuboctahedra, faces with three equivalent GdAl12 cuboctahedra, and faces with three equivalent AlGd2Er2Al8 cuboctahedra. There are a spread of Er–Al bond distances ranging from 2.97–3.06 Å. Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with six equivalent GdAl12 cuboctahedra, edges with six equivalent AlGd2Er2Al8 cuboctahedra, faces with six equivalent AlGd2Er2Al8 cuboctahedra, and faces with eight ErAl12 cuboctahedra. There are six shorter (3.05 Å) and six longer (3.06 Å) Gd–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Er, two equivalent Gd, and eight Al atoms to form distorted AlGd2Er2Al8 cuboctahedra that share corners with four equivalent ErAl12 cuboctahedra, corners with six equivalent AlGd2Er2Al8 cuboctahedra, edges with two equivalent GdAl12 cuboctahedra, edges with four equivalent ErAl12 cuboctahedra, edges with four equivalent AlGd2Er2Al8 cuboctahedra, faces with two equivalent ErAl12 cuboctahedra, faces with two equivalent GdAl12 cuboctahedra, and faces with four equivalent AlGd2Er2Al8 cuboctahedra. There are four shorter (2.91 Å) and four longer (3.05 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.93–3.10 Å. In the third 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 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(ErGe)4 by Materials Project

Li(ErGe)4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.68–3.13 Å. There are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.83–3.01 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.95–3.35 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Er, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, six Er, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to one Li, seven Er, and one Ge atom. The Ge–Ge bond length is 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5CuPb3 by Materials Project

Er5CuPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to two equivalent Cu and five equivalent Pb atoms to form a mixture of distorted edge, corner, and face-sharing ErCu2Pb5 pentagonal bipyramids. Both Er–Cu bond lengths are 2.84 Å. There are a spread of Er–Pb bond distances ranging from 3.14–3.56 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Er–Pb bond lengths are 3.26 Å. Cu is bonded to six equivalent Er atoms to form face-sharing CuEr6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmErFe17C2 by Materials Project

ErSmFe17C2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Er is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Er–Fe bond distances ranging from 3.02–3.39 Å. Both Er–C bond lengths are 2.48 Å. Sm is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Sm–Fe bond distances ranging from 3.04–3.36 Å. Both Sm–C bond lengths are 2.56 Å. There are eleven 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 2.38–2.77 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.65–2.77 Å. In the third 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 2.44–2.56 Å. The Fe–C bond length is 1.86 Å. In the fourth 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 2.43–2.57 Å. The Fe–C bond length is 1.86 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Sm, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.63 Å. In the sixth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are two shorter (2.48 Å) and one longer (2.53 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the seventh Fe site, Fe is bonded to one Er, two equivalent Sm, and nine Fe atoms to form FeSm2ErFe9 cuboctahedra that share corners with nine FeSm2ErFe9 cuboctahedra, corners with four equivalent CSmErFe4 octahedra, edges with four FeSmEr2Fe9 cuboctahedra, faces with four FeSmEr2Fe9 cuboctahedra, and faces with two equivalent CSmErFe4 octahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are two shorter (2.48 Å) and two longer (2.53 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. Both Fe–Fe bond lengths are 2.47 Å. The Fe–C bond length is 1.92 Å. In the ninth Fe site, Fe is bonded to two equivalent Er, one Sm, and nine Fe atoms to form distorted FeSmEr2Fe9 cuboctahedra that share corners with nine FeSm2ErFe9 cuboctahedra, corners with four equivalent CSmErFe4 octahedra, edges with four FeSm2ErFe9 cuboctahedra, faces with four FeSm2ErFe9 cuboctahedra, and faces with two equivalent CSmErFe4 octahedra. The corner-sharing octahedra tilt angles range from 64–68°. Both Fe–Fe bond lengths are 2.46 Å. In the tenth Fe site, Fe is bonded to one Er, one Sm, and ten Fe atoms to form FeSmErFe10 cuboctahedra that share corners with six FeSm2ErFe9 cuboctahedra, corners with two equivalent CSmErFe4 octahedra, edges with two FeSm2ErFe9 cuboctahedra, faces with six FeSm2ErFe9 cuboctahedra, and faces with two equivalent CSmErFe4 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. In the eleventh Fe site, Fe is bonded to one Er, one Sm, and ten Fe atoms to form distorted FeSmErFe10 cuboctahedra that share corners with ten FeSm2ErFe9 cuboctahedra, edges with two FeSmEr2Fe9 cuboctahedra, faces with six FeSm2ErFe9 cuboctahedra, and faces with four equivalent CSmErFe4 octahedra. C is bonded to one Er, one Sm, and four Fe atoms to form CSmErFe4 octahedra that share corners with six FeSm2ErFe9 cuboctahedra, corners with two equivalent CSmErFe4 octahedra, and faces with six FeSmEr2Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KEr(SO5)2 by Materials Project

KEr(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.64–3.32 Å. Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.25–2.48 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent K and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Er atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Er and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K, one Er, and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Er, and one S atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one K, one Er, and one S atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one K and one Er atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Er and one S atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Er and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3In5 by Materials Project

Er3In5 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 9-coordinate geometry to nine In atoms. There are a spread of Er–In bond distances ranging from 3.07–3.49 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to ten In atoms. There are a spread of Er–In bond distances ranging from 3.19–3.47 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to five Er and six In atoms. There are a spread of In–In bond distances ranging from 3.10–3.32 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Er and four In atoms. There are two shorter (3.03 Å) and one longer (3.19 Å) In–In bond lengths. In the third In site, In is bonded in a 10-coordinate geometry to six Er and four In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErI3O10 by Materials Project

ErO10I3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.21–2.75 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Er and one I atom. The O–I bond length is 1.88 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Er and one I atom. The O–I bond length is 1.90 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Er and one O atom. The O–O bond length is 1.34 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Er and one I atom. The O–I bond length is 1.87 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Er, one O, and one I atom. The O–O bond length is 1.43 Å. The O–I bond length is 2.38 Å. In the sixth O site, O is bonded in a water-like geometry to one O and one I atom. The O–I bond length is 2.02 Å. In the seventh O site, O is bonded in a trigonal planar geometry to one Er and two equivalent I atoms. There are one shorter (1.99 Å) and one longer (2.24 Å) O–I bond lengths. In the eighth O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.42 Å. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Er, one O, and one I atom. The O–I bond length is 2.33 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Er and one I atom. The O–I bond length is 1.89 Å. There are three inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three O atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three O atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three O atoms.

36 MATERIALS SCIENCE↗