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DOE OSTI2020

Materials Data on Er8Ni18P11 by Materials Project

Er8Ni18P11 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Er–Ni bond distances ranging from 2.89–3.04 Å. There are two shorter (2.84 Å) and four longer (2.91 Å) Er–P bond lengths. In the second Er site, Er is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Er–Ni bond distances ranging from 2.92–3.05 Å. There are four shorter (2.87 Å) and two longer (2.93 Å) Er–P bond lengths. In the third Er site, Er is bonded in a 12-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Er–Ni bond distances ranging from 2.84–3.16 Å. All Er–P bond lengths are 2.98 Å. In the fourth Er site, Er is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Er–Ni bond distances ranging from 2.91–3.05 Å. There are a spread of Er–P bond distances ranging from 2.88–2.94 Å. In the fifth Er site, Er is bonded to six equivalent Ni and six equivalent P atoms to form face-sharing ErNi6P6 cuboctahedra. All Er–Ni bond lengths are 2.93 Å. All Er–P bond lengths are 2.91 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted trigonal planar geometry to six Er and three P atoms. There are two shorter (2.19 Å) and one longer (2.20 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a distorted trigonal planar geometry to six Er and three P atoms. There are one shorter (2.21 Å) and two longer (2.23 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded in a 3-coordinate geometry to three Er, one Ni, and three P atoms. The Ni–Ni bond length is 2.49 Å. There are one shorter (2.20 Å) and two longer (2.33 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Er, four equivalent Ni, and one P atom. All Ni–Ni bond lengths are 2.43 Å. The Ni–P bond length is 2.17 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Er and eight Ni atoms. Both Ni–Ni bond lengths are 2.41 Å. In the sixth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Er and three P atoms. There are two shorter (2.17 Å) and one longer (2.24 Å) Ni–P bond lengths. In the seventh Ni site, Ni is bonded to four Er and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiEr4P4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.32 Å) Ni–P bond lengths. In the eighth Ni site, Ni is bonded to four Er and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiEr4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.33 Å. In the ninth Ni site, Ni is bonded to four Er and four P atoms to form a mixture of distorted edge and face-sharing NiEr4P4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.29 Å) Ni–P bond lengths. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Er and five Ni atoms. In the second P site, P is bonded in a 3-coordinate geometry to six Er and three Ni atoms. In the third P site, P is bonded in a 3-coordinate geometry to six equivalent Er and three equivalent Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four equivalent Er and five Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to four Er and five Ni atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaEr15Si8Se11ClO28 by Materials Project

CaEr15Si8Se11O28Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to three Se2- and three O2- atoms. There are a spread of Ca–Se bond distances ranging from 2.95–2.97 Å. There are a spread of Ca–O bond distances ranging from 2.36–2.51 Å. There are fifteen inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 6-coordinate geometry to three Se2- and three O2- atoms. There are a spread of Er–Se bond distances ranging from 2.86–2.92 Å. There are a spread of Er–O bond distances ranging from 2.28–2.44 Å. In the second Er3+ site, Er3+ is bonded in a 9-coordinate geometry to two Se2-, six O2-, and one Cl1- atom. There are one shorter (2.89 Å) and one longer (2.91 Å) Er–Se bond lengths. There are a spread of Er–O bond distances ranging from 2.30–2.60 Å. The Er–Cl bond length is 2.96 Å. In the third Er3+ site, Er3+ is bonded in a 6-coordinate geometry to three Se2- and three O2- atoms. There are a spread of Er–Se bond distances ranging from 2.83–2.92 Å. There are one shorter (2.29 Å) and two longer (2.42 Å) Er–O bond lengths. In the fourth Er3+ site, Er3+ is bonded in a 9-coordinate geometry to three Se2- and six O2- atoms. There are one shorter (2.89 Å) and two longer (2.93 Å) Er–Se bond lengths. There are a spread of Er–O bond distances ranging from 2.34–2.68 Å. In the fifth Er3+ site, Er3+ is bonded in a 9-coordinate geometry to three Se2- and six O2- atoms. There are a spread of Er–Se bond distances ranging from 2.88–2.94 Å. There are a spread of Er–O bond distances ranging from 2.34–2.70 Å. In the sixth Er3+ site, Er3+ is bonded in a 6-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (2.85 Å) and two longer (2.91 Å) Er–Se bond lengths. There are a spread of Er–O bond distances ranging from 2.29–2.44 Å. In the seventh Er3+ site, Er3+ is bonded in a 9-coordinate geometry to two Se2-, six O2-, and one Cl1- atom. There are one shorter (2.83 Å) and one longer (2.89 Å) Er–Se bond lengths. There are a spread of Er–O bond distances ranging from 2.34–2.58 Å. The Er–Cl bond length is 2.95 Å. In the eighth Er3+ site, Er3+ is bonded in a 6-coordinate geometry to three Se2- and three O2- atoms. There are two shorter (2.87 Å) and one longer (2.88 Å) Er–Se bond lengths. There are a spread of Er–O bond distances ranging from 2.29–2.42 Å. In the ninth Er3+ site, Er3+ is bonded in a 9-coordinate geometry to three Se2- and six O2- atoms. There are a spread of Er–Se bond distances ranging from 2.90–2.93 Å. There are a spread of Er–O bond distances ranging from 2.35–2.67 Å. In the tenth Er3+ site, Er3+ is bonded in a 3-coordinate geometry to three Se2- and three O2- atoms. There are a spread of Er–Se bond distances ranging from 2.88–2.92 Å. There are a spread of Er–O bond distances ranging from 2.27–2.42 Å. In the eleventh Er3+ site, Er3+ is bonded in a 9-coordinate geometry to two Se2-, six O2-, and one Cl1- atom. There are one shorter (2.83 Å) and one longer (2.90 Å) Er–Se bond lengths. There are a spread of Er–O bond distances ranging from 2.33–2.63 Å. The Er–Cl bond length is 2.95 Å. In the twelfth Er3+ site, Er3+ is bonded in a 9-coordinate geometry to two Se2-, six O2-, and one Cl1- atom. There are one shorter (2.89 Å) and one longer (2.91 Å) Er–Se bond lengths. There are a spread of Er–O bond distances ranging from 2.30–2.61 Å. The Er–Cl bond length is 2.95 Å. In the thirteenth Er3+ site, Er3+ is bonded in a 3-coordinate geometry to three Se2- and three O2- atoms. There are a spread of Er–Se bond distances ranging from 2.89–2.92 Å. There are a spread of Er–O bond distances ranging from 2.27–2.40 Å. In the fourteenth Er3+ site, Er3+ is bonded in a 9-coordinate geometry to three Se2- and six O2- atoms. There are a spread of Er–Se bond distances ranging from 2.90–2.94 Å. There are a spread of Er–O bond distances ranging from 2.34–2.68 Å. In the fifteenth Er3+ site, Er3+ is bonded in a 3-coordinate geometry to three Se2- and three O2- atoms. There are a spread of Er–Se bond distances ranging from 2.87–2.91 Å. There are a spread of Er–O bond distances ranging from 2.27–2.43 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Er3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to one Ca2+, three Er3+, and two O2- atoms. There are one shorter (3.19 Å) and one longer (3.25 Å) Se–O bond lengths. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Er3+ and twelve O2- atoms. There are a spread of Se–O bond distances ranging from 3.13–3.24 Å. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Er3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Er3+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Er3+ atoms. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ca2+ and three Er3+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Er3+ and two O2- atoms. There are one shorter (3.18 Å) and one longer (3.23 Å) Se–O bond lengths. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ca2+ and three Er3+ atoms. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Er3+ atoms. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to four Er3+ atoms. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+, one Si4+, and one Cl1- atom. The O–Cl bond length is 3.19 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+, one Si4+, and one Se2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+, one Si4+, and one Cl1- atom. The O–Cl bond length is 3.08 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+, one Si4+, and one Se2- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+, one Si4+, and one Cl1- atom. The O–Cl bond length is 3.08 Å. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+, one Si4+, and one Cl1- atom. The O–Cl bond length is 3.19 Å. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+, one Si4+, and one Cl1- atom. The O–Cl bond length is 3.19 Å. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+, one Si4+, and one Cl1- atom. The O–Cl bond length is 3.09 Å. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+, one Si4+, and one Se2- atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ and one Se2- atom. In the twelfth O2- site, O2- is bonded to three Er3+, one Si4+, and one Se2- atom to form distorted edge-sharing OEr3SiSe tetrahedra. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Er3+, one Si4+, and one Cl1- atom. The O–Cl bond length is 3.09 Å. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+, one Si4+, and one Cl1- atom. The O–Cl bond length is 3.08 Å. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+, one Si4+, and one Se2- atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+, one Si4+, and one Se2- atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Er3+, one Si4+, and one Cl1- atom. The O–Cl bond length is 3.16 Å. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ and one Se2- atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Er3+, one Si4+, and one Cl1- atom. The O–Cl bond length is 3.10 Å. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+, one Si4+, and one Se2- atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+, one Si4+, and one Se2- atom. In the twenty-second O2- site, O2- is bonded to three Er3+, one Si4+, and one Se2- atom to form a mixture of distorted edge and corner-sharing OEr3SiSe tetrahedra. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+, one Si4+, and one Se2- atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+, one Si4+, and one Cl1- atom. The O–Cl bond length is 3.07 Å. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ and one Se2- atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+, one Si4+, and one Se2- atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+, one Si4+, and one Cl1- atom. The O–Cl bond length is 3.08 Å. In the twenty-eighth O2- site, O2- is bonded to three Er3+, one Si4+, and one Se2- atom to form a mixture of distorted edge and corner-sharing OEr3SiSe tetrahedra. Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Er3+ and twelve O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er10NiSb5 by Materials Project

Er10NiSb5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are eight inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to one Ni and four Sb atoms. The Er–Ni bond length is 2.88 Å. 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 one Ni and four Sb atoms. The Er–Ni bond length is 2.77 Å. There are a spread of Er–Sb bond distances ranging from 3.16–3.45 Å. In the third 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 3.02–3.46 Å. In the fourth Er site, Er is bonded in a 5-coordinate geometry to one Ni and four Sb atoms. The Er–Ni bond length is 2.72 Å. There are two shorter (3.21 Å) and two longer (3.23 Å) Er–Sb bond lengths. In the fifth Er site, Er is bonded to five Sb atoms to form distorted ErSb5 square pyramids that share a cornercorner with one ErSb5 trigonal bipyramid, edges with two equivalent ErNiSb4 square pyramids, and edges with two equivalent ErSb5 trigonal bipyramids. There are a spread of Er–Sb bond distances ranging from 3.08–3.12 Å. In the sixth Er site, Er is bonded to one Ni and four Sb atoms to form a mixture of distorted corner and edge-sharing ErNiSb4 square pyramids. The Er–Ni bond length is 2.87 Å. There are two shorter (3.14 Å) and two longer (3.15 Å) Er–Sb bond lengths. In the seventh Er site, Er is bonded to five Sb atoms to form a mixture of distorted corner and edge-sharing ErSb5 trigonal bipyramids. There are a spread of Er–Sb bond distances ranging from 2.97–3.24 Å. In the eighth Er site, Er is bonded in a 5-coordinate geometry to one Ni and four Sb atoms. The Er–Ni bond length is 2.77 Å. There are two shorter (3.22 Å) and two longer (3.25 Å) Er–Sb bond lengths. Ni is bonded in a 7-coordinate geometry to seven Er atoms. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Er atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine Er atoms. In the third Sb site, Sb is bonded in a 8-coordinate geometry to eight Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er11Cd45 by Materials Project

Er11Cd45 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Er–Cd bond distances ranging from 3.13–3.39 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Er–Cd bond distances ranging from 3.17–3.81 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.25 Å) and twelve longer (3.36 Å) Er–Cd bond lengths. In the fourth Er site, Er is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Er–Cd bond distances ranging from 3.25–3.52 Å. In the fifth Er site, Er is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Er–Cd bond distances ranging from 3.13–3.66 Å. There are fourteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to five Er and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.12 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Er and twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.35 Å. In the third Cd site, Cd is bonded to three Er and nine Cd atoms to form a mixture of distorted edge, corner, and face-sharing CdEr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.79–3.16 Å. In the fourth Cd site, Cd is bonded in a 8-coordinate geometry to four Er and four Cd atoms. There are two shorter (2.89 Å) and two longer (3.02 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to four Er and eight Cd atoms to form a mixture of distorted edge, corner, and face-sharing CdEr4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.81–3.32 Å. In the sixth Cd site, Cd is bonded in a 3-coordinate geometry to three Er and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.99–3.28 Å. In the seventh Cd site, Cd is bonded in a 12-coordinate geometry to four Er and eight Cd atoms. Both Cd–Cd bond lengths are 3.21 Å. In the eighth Cd site, Cd is bonded in a 11-coordinate geometry to three equivalent Er and eight Cd atoms. There are one shorter (3.01 Å) and one longer (3.13 Å) Cd–Cd bond lengths. In the ninth Cd site, Cd is bonded in a 11-coordinate geometry to four Er and seven Cd atoms. The Cd–Cd bond length is 3.02 Å. In the tenth Cd site, Cd is bonded in a 12-coordinate geometry to three Er and nine Cd atoms. In the eleventh Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Er and four Cd atoms. In the twelfth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Er and four equivalent Cd atoms. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Er and seven Cd atoms. All Cd–Er bond lengths are 3.45 Å. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Er and seven Cd atoms. The Cd–Er bond length is 3.26 Å. There are a spread of Cd–Cd bond distances ranging from 3.06–3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er12Ga9Ge11 by Materials Project

Er12Ga9Ge11 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to five Ga and four equivalent Ge atoms. There are a spread of Er–Ga bond distances ranging from 2.82–3.10 Å. There are two shorter (2.95 Å) and two longer (3.31 Å) Er–Ge bond lengths. In the second Er site, Er is bonded in a 5-coordinate geometry to four Ga and five Ge atoms. There are two shorter (2.82 Å) and two longer (3.10 Å) Er–Ga bond lengths. There are a spread of Er–Ge bond distances ranging from 2.88–3.31 Å. In the third Er site, Er is bonded in a 5-coordinate geometry to four Ga and five Ge atoms. There are a spread of Er–Ga bond distances ranging from 2.82–3.10 Å. There are a spread of Er–Ge bond distances ranging from 2.87–3.31 Å. In the fourth Er site, Er is bonded in a 10-coordinate geometry to five Ga and five Ge atoms. There are a spread of Er–Ga bond distances ranging from 3.00–3.16 Å. There are a spread of Er–Ge bond distances ranging from 2.95–3.19 Å. In the fifth Er site, Er is bonded in a 10-coordinate geometry to four Ga and six Ge atoms. There are a spread of Er–Ga bond distances ranging from 3.07–3.15 Å. There are a spread of Er–Ge bond distances ranging from 2.96–3.19 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to five Er, two equivalent Ga, and two equivalent Ge atoms. Both Ga–Ga bond lengths are 2.78 Å. Both Ga–Ge bond lengths are 2.66 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Er, two Ga, and two equivalent Ge atoms. The Ga–Ga bond length is 2.84 Å. Both Ga–Ge bond lengths are 2.67 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Er, one Ga, and three Ge atoms. The Ga–Ga bond length is 2.81 Å. There are two shorter (2.68 Å) and one longer (2.82 Å) Ga–Ge bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to six Er, one Ga, and three Ge atoms. There are two shorter (2.68 Å) and one longer (2.81 Å) Ga–Ge bond lengths. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to six Er, one Ga, and three Ge atoms. There are two shorter (2.68 Å) and one longer (2.82 Å) Ga–Ge bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Er and three Ga atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two equivalent Ga, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two Ga, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Er, two equivalent Ga, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to five Er, two Ga, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdEr3Fe34 by Materials Project

Er3NdFe34 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 in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 3.00–3.27 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 3.00–3.26 Å. In the third Er site, Er is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 3.00–3.26 Å. Nd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 3.02–3.29 Å. There are twenty-two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.78 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Nd, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.76 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Nd, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.76 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.78 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Nd, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.77 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.78 Å. In the seventh Fe site, Fe is bonded to one Er, one Nd, and ten Fe atoms to form FeNdErFe10 cuboctahedra that share corners with fourteen FeNdEr2Fe9 cuboctahedra, edges with six FeEr3Fe9 cuboctahedra, and faces with ten FeNdEr2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.61 Å. In the eighth Fe site, Fe is bonded to two Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with fourteen FeEr3Fe9 cuboctahedra, edges with six FeNdEr2Fe9 cuboctahedra, and faces with ten FeEr3Fe9 cuboctahedra. There are four shorter (2.45 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the ninth Fe site, Fe is bonded to two Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with fourteen FeNdEr2Fe9 cuboctahedra, edges with six FeEr3Fe9 cuboctahedra, and faces with ten FeEr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.60 Å. In the tenth Fe site, Fe is bonded to one Er, one Nd, and ten Fe atoms to form FeNdErFe10 cuboctahedra that share corners with fourteen FeEr3Fe9 cuboctahedra, edges with six FeNdEr2Fe9 cuboctahedra, and faces with ten FeNdEr2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.61 Å. In the eleventh Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.66 Å. In the twelfth Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are one shorter (2.41 Å) and three longer (2.64 Å) Fe–Fe bond lengths. In the thirteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are two shorter (2.62 Å) and one longer (2.64 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. All Fe–Fe bond lengths are 2.63 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Er, one Nd, and nine Fe atoms to form FeNdEr2Fe9 cuboctahedra that share corners with fifteen FeNd2ErFe9 cuboctahedra, edges with eight FeNdEr2Fe9 cuboctahedra, and faces with ten FeEr3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.47 Å. In the sixteenth Fe site, Fe is bonded to three Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with fifteen FeNd2ErFe9 cuboctahedra, edges with eight FeNdEr2Fe9 cuboctahedra, and faces with ten FeNdEr2Fe9 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.46 Å) Fe–Fe bond lengths. In the seventeenth Fe site, Fe is bonded to two Er, one Nd, and nine Fe atoms to form FeNdEr2Fe9 cuboctahedra that share corners with fifteen FeEr3Fe9 cuboctahedra, edges with eight FeNdEr2Fe9 cuboctahedra, and faces with ten FeNd2ErFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.47 Å. In the eighteenth Fe site, Fe is bonded to three Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with fifteen FeNdEr2Fe9 cuboctahedra, edges with eight FeNdEr2Fe9 cuboctahedra, and faces with ten FeEr3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å. In the nineteenth Fe site, Fe is bonded to one Er, two equivalent Nd, and nine Fe atoms to form FeNd2ErFe9 cuboctahedra that share corners with fifteen FeNdEr2Fe9 cuboctahedra, edges with eight FeNd2ErFe9 cuboctahedra, and faces with ten FeNdEr2Fe9 cuboctahedra. In the twentieth Fe site, Fe is bonded to three Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with fifteen FeNdEr2Fe9 cuboctahedra, edges with eight FeEr3Fe9 cuboctahedra, and faces with ten FeEr3Fe9 cuboctahedra. In the twenty-first Fe site, Fe is bonded to two Er, one Nd, and nine Fe atoms to form FeNdEr2Fe9 cuboctahedra that share corners with fifteen FeEr3Fe9 cuboctahedra, edges with eight FeNdEr2Fe9 cuboctahedra, and faces with ten FeEr3Fe9 cuboctahedra. In the twenty-second Fe site, Fe is bonded to two Er, one Nd, and nine Fe atoms to form FeNdEr2Fe9 cuboctahedra that share corners with fifteen FeNdEr2Fe9 cuboctahedra, edges with eight FeEr3Fe9 cuboctahedra, and faces with ten FeNdEr2Fe9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3(Al2Fe)2 by Materials Project

Er3(FeAl2)2 crystallizes in the triclinic P-1 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 four Er, four Fe, and eight Al atoms. There are a spread of Er–Er bond distances ranging from 3.27–3.33 Å. There are a spread of Er–Fe bond distances ranging from 3.14–3.22 Å. There are a spread of Er–Al bond distances ranging from 3.11–3.22 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to four Er, five Fe, and seven Al atoms. The Er–Er bond length is 3.21 Å. There are a spread of Er–Fe bond distances ranging from 3.06–3.21 Å. There are a spread of Er–Al bond distances ranging from 3.07–3.23 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to four Er, three equivalent Fe, and nine Al atoms. There are a spread of Er–Er bond distances ranging from 3.29–3.31 Å. There are a spread of Er–Fe bond distances ranging from 3.15–3.19 Å. There are a spread of Er–Al bond distances ranging from 3.11–3.19 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Er, two equivalent Fe, and four Al atoms to form FeEr6Al4Fe2 cuboctahedra that share corners with six FeEr6Al4Fe2 cuboctahedra, corners with twelve AlEr6Al4Fe2 cuboctahedra, edges with six FeEr6Al4Fe2 cuboctahedra, faces with four equivalent FeEr6Al4Fe2 cuboctahedra, and faces with fourteen AlEr6Al4Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.68 Å. There are two shorter (2.64 Å) and two longer (2.67 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to six Er and six Al atoms to form FeEr6Al6 cuboctahedra that share corners with eight FeEr6Al4Fe2 cuboctahedra, corners with ten AlEr6Al4Fe2 cuboctahedra, edges with six FeEr6Al4Fe2 cuboctahedra, a faceface with one FeEr6Al4Fe2 cuboctahedra, and faces with seventeen AlEr6Al4Fe2 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.67–2.72 Å. In the third Fe site, Fe is bonded to six Er, two equivalent Fe, and four Al atoms to form FeEr6Al4Fe2 cuboctahedra that share corners with eight FeEr6Al6 cuboctahedra, corners with ten AlEr6Al4Fe2 cuboctahedra, edges with two equivalent FeEr6Al4Fe2 cuboctahedra, edges with four equivalent AlEr6Al4Fe2 cuboctahedra, faces with six FeEr6Al4Fe2 cuboctahedra, and faces with twelve AlEr6Al3Fe3 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.71 Å) Fe–Al bond lengths. There are five inequivalent Al sites. In the first Al site, Al is bonded to six Er, two equivalent Fe, and four Al atoms to form distorted AlEr6Al4Fe2 cuboctahedra that share corners with five FeEr6Al4Fe2 cuboctahedra, corners with thirteen AlEr6Al4Fe2 cuboctahedra, edges with two equivalent FeEr6Al4Fe2 cuboctahedra, edges with four equivalent AlEr6Al4Fe2 cuboctahedra, faces with six FeEr6Al4Fe2 cuboctahedra, and faces with twelve AlEr6Al3Fe3 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.70–2.78 Å. In the second Al site, Al is bonded to six Er, three Fe, and three Al atoms to form distorted AlEr6Al3Fe3 cuboctahedra that share corners with six FeEr6Al4Fe2 cuboctahedra, corners with twelve AlEr6Al4Fe2 cuboctahedra, edges with six equivalent AlEr6Al3Fe3 cuboctahedra, faces with nine FeEr6Al4Fe2 cuboctahedra, and faces with nine AlEr6Al4Fe2 cuboctahedra. There are one shorter (2.69 Å) and one longer (2.75 Å) Al–Al bond lengths. In the third Al site, Al is bonded to six equivalent Er, two equivalent Fe, and four Al atoms to form AlEr6Al4Fe2 cuboctahedra that share corners with four equivalent FeEr6Al6 cuboctahedra, corners with fourteen AlEr6Al4Fe2 cuboctahedra, edges with six equivalent AlEr6Al4Fe2 cuboctahedra, faces with six equivalent FeEr6Al6 cuboctahedra, and faces with twelve AlEr6Al4Fe2 cuboctahedra. Both Al–Al bond lengths are 2.73 Å. In the fourth Al site, Al is bonded to six Er, four Fe, and two equivalent Al atoms to form AlEr6Al2Fe4 cuboctahedra that share corners with four equivalent FeEr6Al6 cuboctahedra, corners with fourteen AlEr6Al4Fe2 cuboctahedra, edges with six AlEr6Al2Fe4 cuboctahedra, faces with eight AlEr6Al4Fe2 cuboctahedra, and faces with ten FeEr6Al4Fe2 cuboctahedra. In the fifth Al site, Al is bonded to six Er, two equivalent Fe, and four Al atoms to form AlEr6Al4Fe2 cuboctahedra that share corners with six FeEr6Al4Fe2 cuboctahedra, corners with twelve AlEr6Al4Fe2 cuboctahedra, edges with six AlEr6Al2Fe4 cuboctahedra, faces with seven FeEr6Al4Fe2 cuboctahedra, and faces with eleven AlEr6Al4Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4(ErS2)11 by Materials Project

Ce4(ErS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Er sites. In the first Er site, Er is bonded to six S atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Er–S bond distances ranging from 2.63–2.78 Å. In the second Er site, Er is bonded to six S atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Er–S bond distances ranging from 2.64–2.77 Å. In the third Er site, Er is bonded to six S atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with four equivalent ErS6 octahedra, and edges with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Er–S bond distances ranging from 2.66–2.76 Å. In the fourth Er site, Er is bonded to seven S atoms to form distorted ErS7 pentagonal bipyramids that share corners with three ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Er–S bond distances ranging from 2.68–2.89 Å. In the fifth Er site, Er is bonded to six S atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.72 Å) and two longer (2.74 Å) Er–S bond lengths. In the sixth Er site, Er is bonded to six S atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with four ErS6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Er–S bond distances ranging from 2.65–2.78 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.42 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.91–3.05 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to two equivalent Er and three Ce atoms to form distorted SCe3Er2 trigonal bipyramids that share corners with four SCe2Er3 square pyramids, corners with two equivalent SCe2Er3 trigonal bipyramids, a cornercorner with one SCeEr3 trigonal pyramid, edges with three SCe2Er3 square pyramids, and edges with five SCe3Er2 trigonal bipyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Er atoms. In the third S site, S is bonded to two equivalent Er and three Ce atoms to form distorted SCe3Er2 trigonal bipyramids that share corners with six SCe2Er3 square pyramids, corners with four equivalent SEr4 trigonal pyramids, edges with two SCe2Er3 square pyramids, edges with six SCe3Er2 trigonal bipyramids, and edges with three SCeEr3 trigonal pyramids. In the fourth S site, S is bonded to three Er and two equivalent Ce atoms to form SCe2Er3 square pyramids that share corners with four SCe2Er3 square pyramids, corners with two equivalent SCe3Er2 trigonal bipyramids, corners with two equivalent SCeEr3 trigonal pyramids, edges with four SCe2Er3 square pyramids, and edges with three SCe3Er2 trigonal bipyramids. In the fifth S site, S is bonded to three Er and one Ce atom to form SCeEr3 trigonal pyramids that share corners with four SCe2Er3 square pyramids, corners with two SCe3Er2 trigonal bipyramids, corners with five SCeEr3 trigonal pyramids, edges with three SCe2Er3 square pyramids, and edges with two equivalent SCe3Er2 trigonal bipyramids. In the sixth S site, S is bonded to four Er atoms to form distorted SEr4 trigonal pyramids that share corners with five SCe3Er2 trigonal bipyramids, corners with five SCeEr3 trigonal pyramids, edges with three SCe2Er3 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the seventh S site, S is bonded to three Er and two equivalent Ce atoms to form SCe2Er3 trigonal bipyramids that share corners with two equivalent SCe2Er3 square pyramids, corners with two equivalent SCe3Er2 trigonal bipyramids, corners with two SCeEr3 trigonal pyramids, an edgeedge with one SCe2Er3 square pyramid, edges with five SCe3Er2 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the eighth S site, S is bonded in a 4-coordinate geometry to three Er and one Ce atom. In the ninth S site, S is bonded to three Er and two equivalent Ce atoms to form SCe2Er3 square pyramids that share corners with six SCe3Er2 trigonal bipyramids, corners with two equivalent SCeEr3 trigonal pyramids, edges with four SCe2Er3 square pyramids, edges with two SCe3Er2 trigonal bipyramids, and an edgeedge with one SCeEr3 trigonal pyramid. In the tenth S site, S is bonded in a rectangular see-saw-like geometry to four Er atoms. In the eleventh S site, S is bonded to three Er and two equivalent Ce atoms to form SCe2Er3 square pyramids that share corners with two equivalent SCe2Er3 square pyramids, corners with four SCe3Er2 trigonal bipyramids, edges with five SCe2Er3 square pyramids, an edgeedge with one SCe3Er2 trigonal bipyramid, and edges with two equivalent SCeEr3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4(ErS2)11 by Materials Project

Pr4(ErS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Er sites. In the first Er site, Er is bonded to seven S atoms to form distorted ErS7 pentagonal bipyramids that share corners with three ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Er–S bond distances ranging from 2.69–2.87 Å. In the second Er site, Er is bonded to six S atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Er–S bond distances ranging from 2.64–2.76 Å. In the third Er site, Er is bonded to six S atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with four ErS6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Er–S bond distances ranging from 2.65–2.79 Å. In the fourth Er site, Er is bonded to six S atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with four equivalent ErS6 octahedra, and edges with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Er–S bond distances ranging from 2.66–2.76 Å. In the fifth Er site, Er is bonded to six S atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Er–S bond distances ranging from 2.65–2.76 Å. In the sixth Er site, Er is bonded to six S atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Er–S bond lengths are 2.72 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.92–3.05 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.47 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to three Er and two equivalent Pr atoms to form SPr2Er3 trigonal bipyramids that share corners with four SPr2Er3 trigonal bipyramids, corners with two SPrEr3 trigonal pyramids, edges with six SPr2Er3 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Er atoms. In the third S site, S is bonded in a 4-coordinate geometry to three Er and one Pr atom. In the fourth S site, S is bonded to three Er and two equivalent Pr atoms to form SPr2Er3 trigonal bipyramids that share corners with six SPr2Er3 trigonal bipyramids, corners with two equivalent SPrEr3 trigonal pyramids, edges with two equivalent SPr2Er3 square pyramids, edges with four SPr2Er3 trigonal bipyramids, and an edgeedge with one SPrEr3 trigonal pyramid. In the fifth S site, S is bonded to three Er and two equivalent Pr atoms to form SPr2Er3 square pyramids that share corners with two equivalent SPr2Er3 square pyramids, corners with four SPr3Er2 trigonal bipyramids, edges with three SPr2Er3 square pyramids, edges with three SPr2Er3 trigonal bipyramids, and edges with two equivalent SPrEr3 trigonal pyramids. In the sixth S site, S is bonded to three Er and two equivalent Pr atoms to form SPr2Er3 square pyramids that share corners with four SPr2Er3 square pyramids, corners with two equivalent SPr3Er2 trigonal bipyramids, corners with two equivalent SPrEr3 trigonal pyramids, edges with four SPr2Er3 square pyramids, and edges with three SPr3Er2 trigonal bipyramids. In the seventh S site, S is bonded to two equivalent Er and three Pr atoms to form distorted SPr3Er2 trigonal bipyramids that share corners with four SPr2Er3 square pyramids, corners with two equivalent SPr2Er3 trigonal bipyramids, corners with four equivalent SEr4 trigonal pyramids, edges with two SPr2Er3 square pyramids, edges with six SPr2Er3 trigonal bipyramids, and edges with three SPrEr3 trigonal pyramids. In the eighth S site, S is bonded to three Er and one Pr atom to form SPrEr3 trigonal pyramids that share corners with two equivalent SPr2Er3 square pyramids, corners with four SPr2Er3 trigonal bipyramids, corners with five SPrEr3 trigonal pyramids, edges with two equivalent SPr2Er3 square pyramids, and edges with three SPr3Er2 trigonal bipyramids. In the ninth S site, S is bonded in a rectangular see-saw-like geometry to four Er atoms. In the tenth S site, S is bonded to four Er atoms to form distorted SEr4 trigonal pyramids that share corners with five SPr2Er3 trigonal bipyramids, corners with five SPrEr3 trigonal pyramids, edges with three SPr2Er3 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the eleventh S site, S is bonded to two equivalent Er and three Pr atoms to form distorted SPr3Er2 trigonal bipyramids that share corners with two equivalent SPr2Er3 square pyramids, corners with four SPr2Er3 trigonal bipyramids, a cornercorner with one SPrEr3 trigonal pyramid, edges with two equivalent SPr2Er3 square pyramids, and edges with six SPr2Er3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4Fe29Si5 by Materials Project

Er4Fe29Si5 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 6-coordinate geometry to seventeen Fe and two Si atoms. There are a spread of Er–Fe bond distances ranging from 2.87–3.26 Å. There are one shorter (3.05 Å) and one longer (3.30 Å) Er–Si bond lengths. In the second Er site, Er is bonded in a 10-coordinate geometry to eighteen Fe and one Si atom. There are a spread of Er–Fe bond distances ranging from 2.88–3.29 Å. The Er–Si bond length is 3.04 Å. There are sixteen inequivalent Fe sites. In the first Fe site, Fe is bonded to three Er, seven Fe, and two Si atoms to form distorted FeEr3Fe7Si2 cuboctahedra that share corners with sixteen FeEr2Fe8Si2 cuboctahedra, edges with seven FeEr3Fe8Si cuboctahedra, and faces with twelve FeEr3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.55 Å. There are one shorter (2.36 Å) and one longer (2.59 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded to three Er, eight Fe, and one Si atom to form FeEr3Fe8Si cuboctahedra that share corners with sixteen FeEr3Fe7Si2 cuboctahedra, edges with nine FeEr2Fe8Si2 cuboctahedra, and faces with ten FeEr2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.56 Å. The Fe–Si bond length is 2.54 Å. In the third Fe site, Fe is bonded to three Er, eight Fe, and one Si atom to form FeEr3Fe8Si cuboctahedra that share corners with sixteen FeEr2Fe8Si2 cuboctahedra, edges with eight FeEr3Fe7Si2 cuboctahedra, and faces with eleven FeEr3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.56 Å. The Fe–Si bond length is 2.54 Å. In the fourth Fe site, Fe is bonded to three Er, seven Fe, and two Si atoms to form distorted FeEr3Fe7Si2 cuboctahedra that share corners with sixteen FeEr3Fe7Si2 cuboctahedra, edges with eight FeEr2Fe8Si2 cuboctahedra, and faces with eleven FeEr3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.56 Å. There are one shorter (2.36 Å) and one longer (2.58 Å) Fe–Si bond lengths. In the fifth Fe site, Fe is bonded to three Er, eight Fe, and one Si atom to form FeEr3Fe8Si cuboctahedra that share corners with fourteen FeEr2Fe8Si2 cuboctahedra, edges with eight FeEr2Fe8Si2 cuboctahedra, and faces with eleven FeEr3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.58 Å. The Fe–Si bond length is 2.56 Å. In the sixth Fe site, Fe is bonded to three Er, eight Fe, and one Si atom to form distorted FeEr3Fe8Si cuboctahedra that share corners with fifteen FeEr2Fe8Si2 cuboctahedra, edges with seven FeEr3Fe7Si2 cuboctahedra, and faces with twelve FeEr3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.58 Å. The Fe–Si bond length is 2.48 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.52 Å. There are a spread of Fe–Si bond distances ranging from 2.42–2.95 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.51 Å. There are one shorter (2.81 Å) and one longer (2.82 Å) Fe–Si bond lengths. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to two Er, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.51 Å. There are one shorter (2.81 Å) and one longer (2.82 Å) Fe–Si bond lengths. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to two Er, seven Fe, and three Si atoms. There are one shorter (2.44 Å) and one longer (2.52 Å) Fe–Fe bond lengths. There are a spread of Fe–Si bond distances ranging from 2.41–2.95 Å. In the eleventh Fe site, Fe is bonded to two Er, eight Fe, and two equivalent Si atoms to form distorted FeEr2Fe8Si2 cuboctahedra that share corners with twelve FeEr2Fe8Si2 cuboctahedra, edges with five FeEr3Fe8Si cuboctahedra, and faces with twelve FeEr3Fe7Si2 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.43 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.74 Å. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two Er, eight Fe, and two equivalent Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Fe–Fe bond lengths. There are one shorter (2.77 Å) and one longer (2.78 Å) Fe–Si bond lengths. In the thirteenth Fe site, Fe is bonded to two Er, eight Fe, and two Si atoms to form distorted FeEr2Fe8Si2 cuboctahedra that share corners with fourteen FeEr2Fe8Si2 cuboctahedra, edges with seven FeEr3Fe7Si2 cuboctahedra, and faces with ten FeEr2Fe8Si2 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.53 Å) Fe–Si bond lengths. In the fourteenth Fe site, Fe is bonded to two equivalent Er, eight Fe, and two equivalent Si atoms to form distorted FeEr2Fe8Si2 cuboctahedra that share corners with fourteen FeEr3Fe8Si cuboctahedra, edges with six FeEr3Fe7Si2 cuboctahedra, and faces with ten FeEr3Fe7Si2 cuboctahedra. Both Fe–Si bond lengths are 2.47 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Er, eight Fe, and two equivalent Si atoms to form distorted FeEr2Fe8Si2 cuboctahedra that share corners with fourteen FeEr2Fe8Si2 cuboctahedra, edges with eight FeEr3Fe8Si cuboctahedra, and faces with ten FeEr2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.52 Å. In the sixteenth Fe site, Fe is bonded to two equivalent Er, eight Fe, and two equivalent Si atoms to form distorted FeEr2Fe8Si2 cuboctahedra that share corners with sixteen FeEr3Fe7Si2 cuboctahedra, edges with six FeEr3Fe8Si cuboctahedra, and faces with ten FeEr3Fe8Si cuboctahedra. Both Fe–Si bond lengths are 2.54 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to two equivalent Er, eight Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.68 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to one Er, eleven Fe, and two Si atoms. The Si–Si bond length is 2.48 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to one Er, twelve Fe, and one Si atom. The Si–Si bond length is 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4Si9Ir13 by Materials Project

Er4Ir13Si9 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 12-coordinate geometry to ten Ir and six Si atoms. There are a spread of Er–Ir bond distances ranging from 3.08–3.44 Å. There are a spread of Er–Si bond distances ranging from 3.06–3.13 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to twelve Ir and six Si atoms. There are a spread of Er–Ir bond distances ranging from 3.07–3.45 Å. There are two shorter (3.04 Å) and four longer (3.08 Å) Er–Si bond lengths. In the third Er site, Er is bonded in a 12-coordinate geometry to ten Ir and six Si atoms. There are a spread of Er–Ir bond distances ranging from 3.02–3.43 Å. There are four shorter (3.07 Å) and two longer (3.08 Å) Er–Si bond lengths. There are eight inequivalent Ir sites. In the first Ir site, Ir is bonded to four Er and four Si atoms to form a mixture of distorted edge and corner-sharing IrEr4Si4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.44 Å) Ir–Si bond lengths. In the second Ir site, Ir is bonded in a 5-coordinate geometry to two equivalent Er and five Si atoms. There are one shorter (2.38 Å) and four longer (2.55 Å) Ir–Si bond lengths. In the third Ir site, Ir is bonded in a 2-coordinate geometry to three equivalent Er and four Si atoms. There are a spread of Ir–Si bond distances ranging from 2.36–2.59 Å. In the fourth Ir site, Ir is bonded to four Er and four Si atoms to form a mixture of distorted edge, face, and corner-sharing IrEr4Si4 tetrahedra. There are a spread of Ir–Si bond distances ranging from 2.41–2.44 Å. In the fifth Ir site, Ir is bonded in a 4-coordinate geometry to three Er and four Si atoms. There are a spread of Ir–Si bond distances ranging from 2.38–2.53 Å. In the sixth Ir site, Ir is bonded in a 5-coordinate geometry to two Er and five Si atoms. There are one shorter (2.38 Å) and four longer (2.55 Å) Ir–Si bond lengths. In the seventh Ir site, Ir is bonded in a 4-coordinate geometry to three Er and four Si atoms. There are a spread of Ir–Si bond distances ranging from 2.40–2.49 Å. In the eighth Ir site, Ir is bonded in a 3-coordinate geometry to six Er and three Si atoms. There are two shorter (2.38 Å) and one longer (2.39 Å) Ir–Si bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to two equivalent Er, six Ir, and two equivalent Si atoms. Both Si–Si bond lengths are 2.79 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Er and seven Ir atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to four Er and five Ir atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Er and seven Ir atoms. In the fifth Si site, Si is bonded in a 2-coordinate geometry to two equivalent Er, six Ir, and two Si atoms. The Si–Si bond length is 2.79 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Er and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Co7 by Materials Project

Er2Co7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Er–Co bond distances ranging from 2.85–3.24 Å. In the second 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 2.83–3.08 Å. In the third Er site, Er is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Er–Co bond distances ranging from 2.85–3.24 Å. In the fourth Er site, Er is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Er–Co bond distances ranging from 2.85–3.24 Å. In the fifth Er site, Er is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Er–Co bond distances ranging from 2.85–3.24 Å. In the sixth Er site, Er is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Er–Co bond distances ranging from 2.85–3.24 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded to four Er and eight Co atoms to form a mixture of corner, edge, and face-sharing CoEr4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.47 Å. In the second Co site, Co is bonded to four Er and eight Co atoms to form a mixture of corner, edge, and face-sharing CoEr4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.47 Å. In the third Co site, Co is bonded to four Er and eight Co atoms to form CoEr4Co8 cuboctahedra that share corners with sixteen CoEr5Co7 cuboctahedra, edges with ten CoEr5Co7 cuboctahedra, and faces with ten CoEr4Co8 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.46 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Er and six Co atoms. There are three shorter (2.42 Å) and three longer (2.46 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to five Er and seven Co atoms to form a mixture of distorted corner, edge, and face-sharing CoEr5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.43–2.51 Å. In the sixth Co site, Co is bonded to four equivalent Er and eight Co atoms to form CoEr4Co8 cuboctahedra that share corners with sixteen CoEr4Co8 cuboctahedra, edges with ten CoEr4Co8 cuboctahedra, and faces with ten CoEr5Co7 cuboctahedra. There are two shorter (2.44 Å) and four longer (2.47 Å) Co–Co bond lengths. In the seventh Co site, Co is bonded in a 12-coordinate geometry to three equivalent Er and six Co atoms. In the eighth 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 ErNi3Ge2 by Materials Project

ErNi3Ge2 crystallizes in the hexagonal P6/m 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 ten Ni and six Ge atoms. There are a spread of Er–Ni bond distances ranging from 2.98–3.32 Å. There are two shorter (2.94 Å) and four longer (3.00 Å) Er–Ge bond lengths. In the second Er site, Er is bonded in a 6-coordinate geometry to eleven Ni and six Ge atoms. There are a spread of Er–Ni bond distances ranging from 3.06–3.30 Å. There are a spread of Er–Ge bond distances ranging from 2.90–3.03 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to twelve Ni and six equivalent Ge atoms. There are a spread of Er–Ni bond distances ranging from 3.07–3.39 Å. All Er–Ge bond lengths are 2.97 Å. In the fourth Er site, Er is bonded in a 6-coordinate geometry to twelve equivalent Ni and six equivalent Ge atoms. All Er–Ni bond lengths are 3.20 Å. All Er–Ge bond lengths are 3.09 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to four Er, four Ni, and four equivalent Ge atoms to form a mixture of distorted edge, corner, and face-sharing NiEr4Ni4Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.57–2.62 Å. There are two shorter (2.44 Å) and two longer (2.46 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three Er, five Ni, and four Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.55–2.74 Å. There are two shorter (2.37 Å) and two longer (2.47 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three Er, five Ni, and four Ge atoms. There are two shorter (2.75 Å) and two longer (2.80 Å) Ni–Ni bond lengths. There are one shorter (2.32 Å) and three longer (2.39 Å) Ni–Ge bond lengths. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to four equivalent Er, four Ni, and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.37–2.49 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three Er, five Ni, and four Ge atoms. The Ni–Ni bond length is 2.57 Å. There are a spread of Ni–Ge bond distances ranging from 2.34–2.45 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to five Er, three Ni, and four Ge atoms. There are two shorter (2.38 Å) and two longer (2.44 Å) Ni–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Er and seven Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Er and five Ni atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to three Er and six Ni atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to three Er and six Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCO4 by Materials Project

ErCO4 crystallizes in the hexagonal P-6 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 nine O atoms. There are a spread of Er–O bond distances ranging from 2.30–2.56 Å. In the second Er site, Er is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Er–O bond distances ranging from 2.33–2.54 Å. In the third Er site, Er is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Er–O bond distances ranging from 2.30–2.53 Å. There are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Er and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two Er and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Er and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Er and one C atom. In the fifth O site, O is bonded in a single-bond geometry to two equivalent Er and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Er and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Er and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Er and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent Er and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Er and one C atom. In the eleventh O site, O is bonded in a single-bond geometry to two equivalent Er and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Er and one C atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to three equivalent Er atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to three equivalent Er atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to three equivalent Er atoms. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three Er atoms. In the seventeenth O site, O is bonded in a trigonal non-coplanar geometry to three Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErGeRh2 by Materials Project

ErRh2Ge crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four 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 3.28 Å. There are three shorter (3.02 Å) and six longer (3.11 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 3.28 Å. There are three shorter (3.02 Å) and six longer (3.11 Å) Er–Rh bond lengths. In the third Er site, Er is bonded in a 9-coordinate geometry to one Er and nine equivalent Rh atoms. The Er–Er bond length is 3.28 Å. There are three shorter (3.02 Å) and six longer (3.11 Å) Er–Rh bond lengths. In the fourth Er site, Er is bonded in a 6-coordinate geometry to two Er, twelve equivalent Rh, and six Ge atoms. All Er–Rh bond lengths are 3.38 Å. All Er–Ge bond lengths are 3.22 Å. Rh is bonded in a 12-coordinate geometry to five Er, four equivalent Rh, and three Ge atoms. There are two shorter (2.76 Å) and two longer (2.82 Å) Rh–Rh bond lengths. There are a spread of Rh–Ge bond distances ranging from 2.48–2.55 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Rh atoms. In the third Ge site, Ge is bonded in a distorted cuboctahedral geometry to six equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCd6 by Materials Project

ErCd6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 11-coordinate geometry to seventeen Cd atoms. There are a spread of Er–Cd bond distances ranging from 3.29–3.66 Å. In the second Er site, Er is bonded in a 2-coordinate geometry to sixteen Cd atoms. There are a spread of Er–Cd bond distances ranging from 3.28–3.69 Å. In the third Er site, Er is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Er–Cd bond distances ranging from 3.28–3.62 Å. There are seventeen inequivalent Cd sites. In the first Cd site, Cd is bonded to three Er and nine Cd atoms to form a mixture of face and edge-sharing CdEr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.82–3.22 Å. In the second Cd site, Cd is bonded to two equivalent Er and ten Cd atoms to form distorted CdEr2Cd10 cuboctahedra that share corners with four CdEr2Cd10 cuboctahedra, an edgeedge with one CdEr2Cd10 cuboctahedra, and faces with six CdEr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.91–3.44 Å. In the third Cd site, Cd is bonded to two equivalent Er and ten Cd atoms to form CdEr2Cd10 cuboctahedra that share corners with four CdEr2Cd10 cuboctahedra, an edgeedge with one CdEr2Cd10 cuboctahedra, and faces with six CdEr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.84–3.33 Å. In the fourth Cd site, Cd is bonded to three Er and nine Cd atoms to form a mixture of face and edge-sharing CdEr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.01–3.24 Å. In the fifth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Er and nine Cd atoms. All Cd–Cd bond lengths are 3.03 Å. In the sixth Cd site, Cd is bonded in a 10-coordinate geometry to three Er and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.86–3.11 Å. In the seventh Cd site, Cd is bonded to three Er and nine Cd atoms to form a mixture of face and edge-sharing CdEr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.84–3.22 Å. In the eighth Cd site, Cd is bonded in a 10-coordinate geometry to three Er and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.99–3.08 Å. In the ninth Cd site, Cd is bonded in a 10-coordinate geometry to three Er and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.72–3.10 Å. In the tenth Cd site, Cd is bonded in a 10-coordinate geometry to three Er and seven Cd atoms. There are one shorter (2.94 Å) and one longer (2.98 Å) Cd–Cd bond lengths. In the eleventh Cd site, Cd is bonded in a 8-coordinate geometry to one Er and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.69–3.07 Å. In the twelfth Cd site, Cd is bonded in a distorted q6 geometry to three Er and six Cd atoms. There are one shorter (2.92 Å) and two longer (2.98 Å) Cd–Cd bond lengths. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to three Er and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.96–3.05 Å. In the fourteenth Cd site, Cd is bonded in a 10-coordinate geometry to three Er and seven Cd atoms. In the fifteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Er and nine Cd atoms. There are one shorter (3.01 Å) and two longer (3.37 Å) Cd–Cd bond lengths. In the sixteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Er and nine Cd atoms. The Cd–Cd bond length is 3.01 Å. In the seventeenth Cd site, Cd is bonded to two equivalent Er and ten Cd atoms to form distorted CdEr2Cd10 cuboctahedra that share corners with four CdEr2Cd10 cuboctahedra, an edgeedge with one CdEr2Cd10 cuboctahedra, and faces with six CdEr3Cd9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Al41Cr6 by Materials Project

Er6Cr6Al41 crystallizes in the trigonal P-31m 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 one Er, one Cr, and fifteen Al atoms. The Er–Er bond length is 3.48 Å. The Er–Cr bond length is 3.45 Å. There are a spread of Er–Al bond distances ranging from 3.05–3.40 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to one Er, three Cr, and thirteen Al atoms. The Er–Er bond length is 3.42 Å. There are two shorter (3.23 Å) and one longer (3.49 Å) Er–Cr bond lengths. There are a spread of Er–Al bond distances ranging from 2.99–3.38 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to two Er and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.47–2.71 Å. In the second Cr site, Cr is bonded to three equivalent Er and nine Al atoms to form distorted CrEr3Al9 cuboctahedra that share corners with three equivalent CrEr3Al9 cuboctahedra, edges with three equivalent AlEr2Al9Cr cuboctahedra, a faceface with one CrEr3Al9 cuboctahedra, and faces with four AlEr2Al9Cr cuboctahedra. There are a spread of Cr–Al bond distances ranging from 2.58–2.79 Å. In the third Cr site, Cr is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.62 Å) and six longer (2.78 Å) Cr–Al bond lengths. In the fourth Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share faces with six equivalent AlEr2Al9Cr cuboctahedra. There are six shorter (2.63 Å) and six longer (2.77 Å) Cr–Al bond lengths. There are eleven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.05 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, two Cr, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.10 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er, two equivalent Cr, and six Al atoms. There are two shorter (2.65 Å) and two longer (2.78 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent Er, one Cr, and nine Al atoms to form distorted AlEr2Al9Cr cuboctahedra that share a cornercorner with one AlEr2Al9Cr cuboctahedra, an edgeedge with one AlEr2Al9Cr cuboctahedra, edges with two equivalent CrEr3Al9 cuboctahedra, faces with three CrEr3Al9 cuboctahedra, and faces with four equivalent AlEr2Al9Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.90 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Er, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.91 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.84 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Cr, and nine Al atoms. There are two shorter (2.85 Å) and two longer (2.93 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 12-coordinate geometry to one Er, two Cr, and nine Al atoms. Both Al–Al bond lengths are 2.91 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to two Er, two Cr, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.03 Å. In the tenth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Cr, and nine Al atoms. There are one shorter (2.69 Å) and one longer (2.99 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded to three equivalent Er and nine Al atoms to form AlEr3Al9 cuboctahedra that share corners with three equivalent AlEr3Al9 cuboctahedra, a faceface with one CrEr3Al9 cuboctahedra, and a faceface with one AlEr3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6H40N8O49 by Materials Project

Er6N8H32O45(H2O)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four water molecules and one Er6N8H32O45 cluster. In the Er6N8H32O45 cluster, there are three inequivalent Er sites. In the first Er site, Er is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Er–O bond distances ranging from 2.31–2.66 Å. In the second Er site, Er is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Er–O bond distances ranging from 2.30–2.56 Å. In the third Er site, Er is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Er–O bond distances ranging from 2.29–2.56 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twenty-three inequivalent O sites. In the first O site, O is bonded in an octahedral geometry to six Er atoms. In the second O site, O is bonded in a distorted single-bond geometry to three Er and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to three Er and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Er and one H atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Er and one H atom. In the sixth O site, O is bonded in a water-like geometry to one Er and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Er and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Er and two H atoms. In the ninth O site, O is bonded in a water-like geometry to one Er and two H atoms. In the tenth O site, O is bonded in a water-like geometry to one Er and two H atoms. In the eleventh O site, O is bonded in a water-like geometry to one Er and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Er and one N atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Er and one N atom. In the fourteenth O site, O is bonded in a single-bond geometry to one N atom. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Er and one N atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Er and one N atom. In the seventeenth O site, O is bonded in a single-bond geometry to one N atom. In the eighteenth O site, O is bonded in a distorted water-like geometry to one Er and one N atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one Er and one N atom. In the twentieth O site, O is bonded in a single-bond geometry to one N atom. In the twenty-first O site, O is bonded in a single-bond geometry to one N atom. In the twenty-second O site, O is bonded in a single-bond geometry to one N atom. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to one N and one H atom.

36 MATERIALS SCIENCE↗