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DOE OSTI2020

Materials Data on Er2Al3Co by Materials Project

Er2CoAl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Er, three equivalent Co, and nine equivalent Al atoms. All Er–Er bond lengths are 3.31 Å. All Er–Co bond lengths are 3.21 Å. There are three shorter (3.08 Å) and six longer (3.21 Å) Er–Al bond lengths. Co is bonded to six equivalent Er and six equivalent Al atoms to form CoEr6Al6 cuboctahedra that share corners with twelve equivalent AlEr6Al4Co2 cuboctahedra, edges with six equivalent CoEr6Al6 cuboctahedra, faces with two equivalent CoEr6Al6 cuboctahedra, and faces with eighteen equivalent AlEr6Al4Co2 cuboctahedra. All Co–Al bond lengths are 2.63 Å. Al is bonded to six equivalent Er, two equivalent Co, and four equivalent Al atoms to form distorted AlEr6Al4Co2 cuboctahedra that share corners with four equivalent CoEr6Al6 cuboctahedra, corners with fourteen equivalent AlEr6Al4Co2 cuboctahedra, edges with six equivalent AlEr6Al4Co2 cuboctahedra, faces with six equivalent CoEr6Al6 cuboctahedra, and faces with twelve equivalent AlEr6Al4Co2 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.83 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on Er5Rh3 by Materials Project

Er5Rh3 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 3-coordinate geometry to five equivalent Rh atoms. There are a spread of Er–Rh bond distances ranging from 2.86–3.37 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six equivalent Rh atoms. All Er–Rh bond lengths are 2.95 Å. Rh is bonded in a 9-coordinate geometry to nine Er atoms.

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Materials Data on Er2Ga10Os3 by Materials Project

Er2Os3Ga10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to four Os and ten Ga atoms. There are two shorter (3.20 Å) and two longer (3.26 Å) Er–Os bond lengths. There are a spread of Er–Ga bond distances ranging from 2.93–3.03 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded to two equivalent Er and ten Ga atoms to form distorted OsEr2Ga10 cuboctahedra that share corners with two equivalent OsEr2Ga10 cuboctahedra, edges with five equivalent OsEr2Ga10 cuboctahedra, and faces with four equivalent OsEr4Ga8 cuboctahedra. There are a spread of Os–Ga bond distances ranging from 2.64–2.72 Å. In the second Os site, Os is bonded to four equivalent Er and eight Ga atoms to form distorted OsEr4Ga8 cuboctahedra that share corners with four equivalent OsEr4Ga8 cuboctahedra and faces with eight equivalent OsEr2Ga10 cuboctahedra. All Os–Ga bond lengths are 2.68 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, three Os, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.92 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, three Os, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.72 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to two equivalent Er, two equivalent Os, and five Ga atoms. The Ga–Ga bond length is 2.77 Å.

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Materials Data on Er2Al3Co by Materials Project

Er2CoAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Er, three equivalent Co, and nine equivalent Al atoms. There are one shorter (3.26 Å) and three longer (3.30 Å) Er–Er bond lengths. All Er–Co bond lengths are 3.18 Å. There are three shorter (3.08 Å) and six longer (3.17 Å) Er–Al bond lengths. Co is bonded to six equivalent Er and six equivalent Al atoms to form CoEr6Al6 cuboctahedra that share corners with six equivalent CoEr6Al6 cuboctahedra, corners with twelve equivalent AlEr6Al4Co2 cuboctahedra, edges with six equivalent CoEr6Al6 cuboctahedra, and faces with eighteen equivalent AlEr6Al4Co2 cuboctahedra. All Co–Al bond lengths are 2.65 Å. Al is bonded to six equivalent Er, two equivalent Co, and four equivalent Al atoms to form distorted AlEr6Al4Co2 cuboctahedra that share corners with four equivalent CoEr6Al6 cuboctahedra, corners with fourteen equivalent AlEr6Al4Co2 cuboctahedra, edges with six equivalent AlEr6Al4Co2 cuboctahedra, faces with six equivalent CoEr6Al6 cuboctahedra, and faces with twelve equivalent AlEr6Al4Co2 cuboctahedra. All Al–Al bond lengths are 2.72 Å.

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Materials Data on Er3C4 by Materials Project

Er3C4 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six C+2.25- atoms to form ErC6 octahedra that share corners with two equivalent ErC6 octahedra, corners with four equivalent ErC7 pentagonal bipyramids, and edges with four equivalent ErC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.48 Å) and four longer (2.58 Å) Er–C bond lengths. In the second Er3+ site, Er3+ is bonded to six C+2.25- atoms to form ErC6 octahedra that share a cornercorner with one ErC6 octahedra and edges with four equivalent ErC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Er–C bond distances ranging from 2.32–2.61 Å. In the third Er3+ site, Er3+ is bonded to seven C+2.25- atoms to form distorted ErC7 pentagonal bipyramids that share a cornercorner with one ErC6 octahedra, corners with two equivalent ErC7 pentagonal bipyramids, edges with three ErC6 octahedra, edges with two equivalent ErC7 pentagonal bipyramids, and faces with two equivalent ErC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Er–C bond distances ranging from 2.47–2.73 Å. In the fourth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven C+2.25- atoms. There are a spread of Er–C bond distances ranging from 2.32–2.82 Å. There are nine inequivalent C+2.25- sites. In the first C+2.25- site, C+2.25- is bonded to six Er3+ atoms to form a mixture of edge and corner-sharing CEr6 octahedra. The corner-sharing octahedra tilt angles range from 0–85°. In the second C+2.25- site, C+2.25- is bonded to six Er3+ atoms to form a mixture of edge and corner-sharing CEr6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both C–Er bond lengths are 2.32 Å. In the third C+2.25- site, C+2.25- is bonded to six Er3+ atoms to form a mixture of edge and corner-sharing CEr6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both C–Er bond lengths are 2.32 Å. In the fourth C+2.25- site, C+2.25- is bonded to six Er3+ atoms to form a mixture of edge and corner-sharing CEr6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth C+2.25- site, C+2.25- is bonded to six Er3+ atoms to form a mixture of edge and corner-sharing CEr6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of C–Er bond distances ranging from 2.32–2.61 Å. In the sixth C+2.25- site, C+2.25- is bonded to six Er3+ atoms to form a mixture of edge and corner-sharing CEr6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of C–Er bond distances ranging from 2.32–2.61 Å. In the seventh C+2.25- site, C+2.25- is bonded to five Er3+ and one C+2.25- atom to form a mixture of edge and corner-sharing CEr5C octahedra. The corner-sharing octahedra tilt angles range from 4–85°. The C–C bond length is 1.35 Å. In the eighth C+2.25- site, C+2.25- is bonded in a 2-coordinate geometry to four equivalent Er3+ and two equivalent C+2.25- atoms. In the ninth C+2.25- site, C+2.25- is bonded in a 6-coordinate geometry to five Er3+ and one C+2.25- atom. The C–C bond length is 1.31 Å.

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Materials Data on ErCu5Sn by Materials Project

ErCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Er–Cu bond distances ranging from 2.88–3.39 Å. There are two shorter (3.27 Å) and two longer (3.40 Å) Er–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Er, seven Cu, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing CuEr3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.49–2.58 Å. Both Cu–Sn bond lengths are 2.80 Å. In the second Cu site, Cu is bonded to three equivalent Er, seven Cu, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing CuEr3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.56 Å. There are one shorter (2.76 Å) and one longer (2.78 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Er, six Cu, and one Sn atom. The Cu–Cu bond length is 3.03 Å. The Cu–Sn bond length is 2.78 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Er, five Cu, and three equivalent Sn atoms. There are one shorter (2.62 Å) and two longer (3.00 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Er and ten Cu atoms.

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Materials Data on ErSe2NO11 by Materials Project

ErNSe2O9O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one ErNSe2O9 sheet oriented in the (0, 0, 1) direction. In the ErNSe2O9 sheet, Er is bonded to six O atoms to form ErO6 octahedra that share corners with three equivalent SeO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.18–2.29 Å. N is bonded in a water-like geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.55 Å) N–O bond length. There are two inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of Se–O bond distances ranging from 1.67–2.01 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.68–1.88 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Er and one Se atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a water-like geometry to one Se and one O atom. The O–O bond length is 1.35 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Er and one O atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Er and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Er and one Se atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Er and one Se atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one N and one Se atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Er and one Se atom.

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Materials Data on Er3(Al3Ru)4 by Materials Project

Er3(RuAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to four equivalent Ru and eleven Al atoms. All Er–Ru bond lengths are 3.36 Å. There are a spread of Er–Al bond distances ranging from 2.96–3.20 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.39 Å) and six longer (2.58 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Ru–Al bond distances ranging from 2.54–2.68 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Er and three equivalent Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Er and three Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Er and two equivalent Ru atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent Er and two equivalent Ru atoms.

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Materials Data on ErMg2 by Materials Project

ErMg2 is Cubic Laves structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six equivalent Er atoms to form a mixture of edge, face, and corner-sharing MgEr6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.00 Å. All Mg–Er bond lengths are 3.52 Å. In the second Mg site, Mg is bonded to six Mg and six equivalent Er atoms to form a mixture of edge, face, and corner-sharing MgEr6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.00 Å. All Mg–Er bond lengths are 3.52 Å. Er is bonded in a 12-coordinate geometry to twelve Mg and four equivalent Er atoms. There are three shorter (3.67 Å) and one longer (3.69 Å) Er–Er bond lengths.

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Materials Data on Er3(Al3Os)4 by Materials Project

Er3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to four equivalent Os and eleven Al atoms. All Er–Os bond lengths are 3.36 Å. There are a spread of Er–Al bond distances ranging from 2.96–3.22 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.38 Å) and six longer (2.59 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are four shorter (2.55 Å) and four longer (2.68 Å) Os–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Er and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Er and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Er and two equivalent Os atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent Er and two equivalent Os atoms.

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Materials Data on ErMn2(Fe2Sn3)2 by Materials Project

ErMn2(Fe2Sn3)2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Er is bonded to six Fe and eight Sn atoms to form distorted ErFe6Sn8 hexagonal bipyramids that share faces with twelve FeEr2Fe4Sn6 cuboctahedra and faces with six equivalent ErFe6Sn8 hexagonal bipyramids. There are four shorter (3.51 Å) and two longer (3.52 Å) Er–Fe bond lengths. There are a spread of Er–Sn bond distances ranging from 3.03–3.14 Å. Mn is bonded in a 12-coordinate geometry to two equivalent Fe and six Sn atoms. Both Mn–Fe bond lengths are 2.71 Å. There are a spread of Mn–Sn bond distances ranging from 2.72–2.83 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to four equivalent Mn and six Sn atoms. There are a spread of Fe–Sn bond distances ranging from 2.71–2.84 Å. In the second Fe site, Fe is bonded to two equivalent Er, four Fe, and six Sn atoms to form distorted FeEr2Fe4Sn6 cuboctahedra that share corners with four equivalent FeEr2Fe4Sn6 cuboctahedra, edges with two equivalent FeEr2Fe4Sn6 cuboctahedra, faces with eight FeEr2Fe4Sn6 cuboctahedra, and faces with four equivalent ErFe6Sn8 hexagonal bipyramids. There are two shorter (2.71 Å) and two longer (2.73 Å) Fe–Fe bond lengths. There are a spread of Fe–Sn bond distances ranging from 2.72–2.83 Å. In the third Fe site, Fe is bonded to two equivalent Er, four equivalent Fe, and six Sn atoms to form distorted FeEr2Fe4Sn6 cuboctahedra that share corners with four equivalent FeEr2Fe4Sn6 cuboctahedra, edges with two equivalent FeEr2Fe4Sn6 cuboctahedra, faces with eight equivalent FeEr2Fe4Sn6 cuboctahedra, and faces with four equivalent ErFe6Sn8 hexagonal bipyramids. There are a spread of Fe–Sn bond distances ranging from 2.72–2.84 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to one Er, four equivalent Mn, two equivalent Fe, and one Sn atom. The Sn–Sn bond length is 2.94 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to one Er, six Fe, and one Sn atom. In the third Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Mn and four Fe atoms. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Er, two equivalent Mn, and four Fe atoms.

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Materials Data on Er3Pt by Materials Project

Er3Pt is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 2-coordinate geometry to three equivalent Pt atoms. There are a spread of Er–Pt bond distances ranging from 2.84–3.33 Å. In the second Er site, Er is bonded in a distorted bent 120 degrees geometry to two equivalent Pt atoms. There are one shorter (2.79 Å) and one longer (2.87 Å) Er–Pt bond lengths. Pt is bonded in a 6-coordinate geometry to eight Er atoms.

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Materials Data on Er2Mn3Ga by Materials Project

Er2Mn3Ga crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Er, nine equivalent Mn, and three equivalent Ga atoms. There are one shorter (3.16 Å) and three longer (3.29 Å) Er–Er bond lengths. There are three shorter (3.10 Å) and six longer (3.12 Å) Er–Mn bond lengths. All Er–Ga bond lengths are 3.15 Å. Mn is bonded to six equivalent Er, four equivalent Mn, and two equivalent Ga atoms to form MnEr6Mn4Ga2 cuboctahedra that share corners with four equivalent GaEr6Mn6 cuboctahedra, corners with fourteen equivalent MnEr6Mn4Ga2 cuboctahedra, edges with six equivalent MnEr6Mn4Ga2 cuboctahedra, faces with six equivalent GaEr6Mn6 cuboctahedra, and faces with twelve equivalent MnEr6Mn4Ga2 cuboctahedra. All Mn–Mn bond lengths are 2.68 Å. Both Mn–Ga bond lengths are 2.64 Å. Ga is bonded to six equivalent Er and six equivalent Mn atoms to form GaEr6Mn6 cuboctahedra that share corners with six equivalent GaEr6Mn6 cuboctahedra, corners with twelve equivalent MnEr6Mn4Ga2 cuboctahedra, edges with six equivalent GaEr6Mn6 cuboctahedra, and faces with eighteen equivalent MnEr6Mn4Ga2 cuboctahedra.

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Materials Data on Er2Al3Ga by Materials Project

Er2GaAl3 is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Er, three equivalent Ga, and nine equivalent Al atoms. There are one shorter (3.36 Å) and three longer (3.38 Å) Er–Er bond lengths. All Er–Ga bond lengths are 3.23 Å. There are six shorter (3.22 Å) and three longer (3.25 Å) Er–Al bond lengths. Ga is bonded to six equivalent Er and six equivalent Al atoms to form GaEr6Al6 cuboctahedra that share corners with six equivalent GaEr6Al6 cuboctahedra, corners with twelve equivalent AlEr6Al4Ga2 cuboctahedra, edges with six equivalent GaEr6Al6 cuboctahedra, and faces with eighteen equivalent AlEr6Al4Ga2 cuboctahedra. All Ga–Al bond lengths are 2.76 Å. Al is bonded to six equivalent Er, two equivalent Ga, and four equivalent Al atoms to form AlEr6Al4Ga2 cuboctahedra that share corners with four equivalent GaEr6Al6 cuboctahedra, corners with fourteen equivalent AlEr6Al4Ga2 cuboctahedra, edges with six equivalent AlEr6Al4Ga2 cuboctahedra, faces with six equivalent GaEr6Al6 cuboctahedra, and faces with twelve equivalent AlEr6Al4Ga2 cuboctahedra. All Al–Al bond lengths are 2.75 Å.

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Materials Data on Er3Mn3Ga2Ge by Materials Project

Er3Mn3GeGa2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to six equivalent Mn, three Ga, and two equivalent Ge atoms. There are a spread of Er–Mn bond distances ranging from 3.19–3.30 Å. All Er–Ga bond lengths are 2.94 Å. Both Er–Ge bond lengths are 2.93 Å. Mn is bonded in a 12-coordinate geometry to six equivalent Er, two equivalent Mn, three Ga, and one Ge atom. Both Mn–Mn bond lengths are 2.78 Å. There are two shorter (2.61 Å) and one longer (2.78 Å) Mn–Ga bond lengths. The Mn–Ge bond length is 2.75 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Mn atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Mn atoms. Ge is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Mn atoms.

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Materials Data on Er2Nb2S7O30 by Materials Project

Er2Nb2S7O30 crystallizes in the tetragonal P-42_1m 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 2.26–2.46 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.78–2.18 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is two shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Er and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted linear geometry to one Er 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 bent 150 degrees geometry to one Nb and one S atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nb and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Er and one S atom. In the eighth O site, O is bonded in a linear geometry to one Er and one Nb 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 linear geometry to one Nb and one S atom.

36 MATERIALS SCIENCE↗
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Materials Data on ErB4(IrRh)2 by Materials Project

ErB4(IrRh)2 crystallizes in the tetragonal P4_2mc space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to six equivalent Ir, six equivalent Rh, and twelve B atoms. There are two shorter (2.98 Å) and four longer (3.19 Å) Er–Ir bond lengths. There are two shorter (2.96 Å) and four longer (3.20 Å) Er–Rh bond lengths. There are a spread of Er–B bond distances ranging from 3.05–3.16 Å. Ir is bonded in a 5-coordinate geometry to three equivalent Er and five B atoms. There are four shorter (2.22 Å) and one longer (2.27 Å) Ir–B bond lengths. Rh is bonded in a 5-coordinate geometry to three equivalent Er and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.24 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Er, three equivalent Ir, two equivalent Rh, and one B atom. The B–B bond length is 1.84 Å. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Er, two equivalent Ir, three equivalent Rh, and one B atom. The B–B bond length is 1.83 Å.

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Materials Data on ErMnAl by Materials Project

ErMnAl is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Er, six equivalent Mn, and six equivalent Al atoms. There are two shorter (3.29 Å) and two longer (3.36 Å) Er–Er bond lengths. There are two shorter (3.11 Å) and four longer (3.22 Å) Er–Mn bond lengths. There are four shorter (3.18 Å) and two longer (3.19 Å) Er–Al bond lengths. Mn is bonded to six equivalent Er, two equivalent Mn, and four equivalent Al atoms to form MnEr6Mn2Al4 cuboctahedra that share corners with eight equivalent AlEr6Mn4Al2 cuboctahedra, corners with ten equivalent MnEr6Mn2Al4 cuboctahedra, edges with six equivalent MnEr6Mn2Al4 cuboctahedra, faces with six equivalent MnEr6Mn2Al4 cuboctahedra, and faces with twelve equivalent AlEr6Mn4Al2 cuboctahedra. Both Mn–Mn bond lengths are 2.72 Å. All Mn–Al bond lengths are 2.70 Å. Al is bonded to six equivalent Er, four equivalent Mn, and two equivalent Al atoms to form AlEr6Mn4Al2 cuboctahedra that share corners with eight equivalent MnEr6Mn2Al4 cuboctahedra, corners with ten equivalent AlEr6Mn4Al2 cuboctahedra, edges with six equivalent AlEr6Mn4Al2 cuboctahedra, faces with six equivalent AlEr6Mn4Al2 cuboctahedra, and faces with twelve equivalent MnEr6Mn2Al4 cuboctahedra. Both Al–Al bond lengths are 2.75 Å.

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