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DOE OSTI2020

Materials Data on Er6CoBr10 by Materials Project

Er6CoBr10 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 to one Co and five Br atoms to form a mixture of edge and corner-sharing ErCoBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Er–Co bond length is 2.62 Å. There are a spread of Er–Br bond distances ranging from 2.77–3.07 Å. In the second Er site, Er is bonded to one Co and five Br atoms to form a mixture of edge and corner-sharing ErCoBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Er–Co bond length is 2.54 Å. There are a spread of Er–Br bond distances ranging from 2.81–3.07 Å. In the third Er site, Er is bonded to one Co and five Br atoms to form a mixture of edge and corner-sharing ErCoBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Er–Co bond length is 2.57 Å. There are a spread of Er–Br bond distances ranging from 2.88–3.08 Å. Co is bonded in an octahedral geometry to six Er atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in a see-saw-like geometry to four Er atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to three Er atoms. In the third Br site, Br is bonded in a distorted T-shaped geometry to three Er atoms. In the fourth Br site, Br is bonded in a distorted T-shaped geometry to three Er atoms. In the fifth Br site, Br is bonded in an L-shaped geometry to two Er atoms.

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Materials Data on Er7(TeRh)2 by Materials Project

Er7(RhTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to two equivalent Rh and three Te atoms. Both Er–Rh bond lengths are 2.83 Å. There are one shorter (3.11 Å) and two longer (3.17 Å) Er–Te bond lengths. In the second Er site, Er is bonded in a 4-coordinate geometry to three equivalent Rh and one Te atom. There are two shorter (2.82 Å) and one longer (3.13 Å) Er–Rh bond lengths. The Er–Te bond length is 3.17 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to two equivalent Rh and two equivalent Te atoms. Both Er–Rh bond lengths are 2.86 Å. Both Er–Te bond lengths are 3.16 Å. In the fourth Er site, Er is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.17 Å) and one longer (3.20 Å) Er–Te bond lengths. Rh is bonded in a 7-coordinate geometry to seven Er atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Er atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Er atoms.

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Materials Data on Er7(AgTe)2 by Materials Project

Er7(AgTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to two equivalent Ag and two equivalent Te atoms. Both Er–Ag bond lengths are 3.01 Å. Both Er–Te bond lengths are 3.10 Å. In the second Er site, Er is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.24 Å) and one longer (3.28 Å) Er–Te bond lengths. In the third Er site, Er is bonded to two equivalent Ag and three Te atoms to form a mixture of distorted edge, corner, and face-sharing ErAg2Te3 trigonal bipyramids. Both Er–Ag bond lengths are 2.97 Å. There are one shorter (3.08 Å) and two longer (3.15 Å) Er–Te bond lengths. In the fourth Er site, Er is bonded in a 4-coordinate geometry to three equivalent Ag and one Te atom. There are two shorter (2.91 Å) and one longer (3.18 Å) Er–Ag bond lengths. The Er–Te bond length is 3.13 Å. Ag is bonded in a 7-coordinate geometry to seven Er atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Er atoms. In the second Te site, Te is bonded to seven Er atoms to form distorted edge-sharing TeEr7 pentagonal bipyramids.

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Materials Data on Er15Si9C by Materials Project

Er15Si9C crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Er–Si bond distances ranging from 2.98–3.04 Å. In the second Er site, Er is bonded in a 1-coordinate geometry to four Si and one C atom. There are a spread of Er–Si bond distances ranging from 2.93–3.15 Å. The Er–C bond length is 2.44 Å. In the third Er site, Er is bonded in a 1-coordinate geometry to five Si and one C atom. There are a spread of Er–Si bond distances ranging from 2.93–3.64 Å. The Er–C bond length is 2.44 Å. In the fourth Er site, Er is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Er–Si bond distances ranging from 2.91–3.53 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to eight Er atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Er atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to nine Er atoms. C is bonded in an octahedral geometry to six Er atoms.

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Materials Data on Er8Ga3Co by Materials Project

Er8CoGa3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded to six equivalent Ga atoms to form distorted ErGa6 octahedra that share corners with six equivalent ErGa3Co tetrahedra, corners with six equivalent ErGa4Co trigonal pyramids, faces with two equivalent ErGa6 octahedra, and faces with six equivalent ErGa4Co trigonal pyramids. There are three shorter (3.23 Å) and three longer (3.37 Å) Er–Ga bond lengths. In the second Er site, Er is bonded to one Co and four equivalent Ga atoms to form distorted ErGa4Co trigonal pyramids that share corners with two equivalent ErGa6 octahedra, corners with three equivalent ErGa3Co tetrahedra, corners with six equivalent ErGa4Co trigonal pyramids, an edgeedge with one ErGa3Co tetrahedra, edges with four equivalent ErGa4Co trigonal pyramids, and faces with two equivalent ErGa6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. The Er–Co bond length is 2.80 Å. There are a spread of Er–Ga bond distances ranging from 2.92–3.75 Å. In the third Er site, Er is bonded to one Co and three equivalent Ga atoms to form distorted ErGa3Co tetrahedra that share corners with six equivalent ErGa6 octahedra, corners with nine equivalent ErGa4Co trigonal pyramids, and edges with three equivalent ErGa4Co trigonal pyramids. The corner-sharing octahedra tilt angles range from 16–47°. The Er–Co bond length is 2.65 Å. All Er–Ga bond lengths are 3.06 Å. In the fourth Er site, Er is bonded in a 3-coordinate geometry to one Co and four equivalent Ga atoms. The Er–Co bond length is 2.77 Å. There are two shorter (3.15 Å) and two longer (3.67 Å) Er–Ga bond lengths. Co is bonded in a 7-coordinate geometry to seven Er atoms. Ga is bonded in a 11-coordinate geometry to eleven Er atoms.

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Materials Data on SmEr3 by Materials Project

Er3Sm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent Sm atoms to form ErSm4Er8 cuboctahedra that share corners with four equivalent SmEr12 cuboctahedra, corners with fourteen ErSm4Er8 cuboctahedra, edges with six equivalent SmEr12 cuboctahedra, edges with twelve ErSm4Er8 cuboctahedra, faces with four equivalent SmEr12 cuboctahedra, and faces with sixteen ErSm4Er8 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.50–3.63 Å. There are two shorter (3.51 Å) and two longer (3.60 Å) Er–Sm bond lengths. In the second Er site, Er is bonded to eight Er and four equivalent Sm atoms to form ErSm4Er8 cuboctahedra that share corners with four equivalent SmEr12 cuboctahedra, corners with fourteen ErSm4Er8 cuboctahedra, edges with six equivalent SmEr12 cuboctahedra, edges with twelve ErSm4Er8 cuboctahedra, faces with four equivalent SmEr12 cuboctahedra, and faces with sixteen ErSm4Er8 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.50–3.63 Å. There are two shorter (3.51 Å) and two longer (3.60 Å) Er–Sm bond lengths. In the third Er site, Er is bonded to eight Er and four equivalent Sm atoms to form ErSm4Er8 cuboctahedra that share corners with four equivalent SmEr12 cuboctahedra, corners with fourteen ErSm4Er8 cuboctahedra, edges with six equivalent SmEr12 cuboctahedra, edges with twelve ErSm4Er8 cuboctahedra, faces with four equivalent SmEr12 cuboctahedra, and faces with sixteen ErSm4Er8 cuboctahedra. There are two shorter (3.51 Å) and two longer (3.60 Å) Er–Sm bond lengths. Sm is bonded to twelve Er atoms to form SmEr12 cuboctahedra that share corners with six equivalent SmEr12 cuboctahedra, corners with twelve ErSm4Er8 cuboctahedra, edges with eighteen ErSm4Er8 cuboctahedra, faces with eight equivalent SmEr12 cuboctahedra, and faces with twelve ErSm4Er8 cuboctahedra.

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Materials Data on ErGa2Ni3 by Materials Project

ErNi3Ga2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 9-coordinate geometry to nine Ni and nine Ga atoms. There are a spread of Er–Ni bond distances ranging from 3.01–3.09 Å. There are a spread of Er–Ga bond distances ranging from 3.20–3.24 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to twelve Ni and six Ga atoms. There are a spread of Er–Ni bond distances ranging from 2.81–3.29 Å. All Er–Ga bond lengths are 3.12 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to three Er, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.52 Å. There are a spread of Ni–Ga bond distances ranging from 2.35–2.44 Å. In the second Ni site, Ni is bonded in a 11-coordinate geometry to three Er, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.52 Å. There are a spread of Ni–Ga bond distances ranging from 2.34–2.44 Å. In the third Ni site, Ni is bonded in a 11-coordinate geometry to three Er, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.52 Å. There are a spread of Ni–Ga bond distances ranging from 2.35–2.44 Å. In the fourth Ni site, Ni is bonded to four Er, four equivalent Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiEr4Ga4Ni4 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.62 Å) Ni–Ga bond lengths. In the fifth Ni site, Ni is bonded to four Er, four Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiEr4Ga4Ni4 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.62 Å) Ni–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Er and six Ni atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Er and six Ni atoms. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Er and six Ni atoms. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to four Er and six Ni atoms.

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Materials Data on Er11Sn10 by Materials Project

Er11Sn10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded to seven Sn atoms to form a mixture of distorted edge, face, and corner-sharing ErSn7 pentagonal bipyramids. There are a spread of Er–Sn bond distances ranging from 3.05–3.44 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Er–Sn bond distances ranging from 2.91–3.55 Å. In the third Er site, Er is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.38–3.78 Å. In the fourth Er site, Er is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.04–3.25 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Er atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Er atoms. In the third Sn site, Sn is bonded in a 11-coordinate geometry to seven Er and four Sn atoms. There are two shorter (3.00 Å) and two longer (3.23 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Er atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to eight Er and two Sn atoms. The Sn–Sn bond length is 2.90 Å.

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Materials Data on PmEr3 by Materials Project

Er3Pm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent Pm atoms to form ErPm4Er8 cuboctahedra that share corners with four equivalent PmEr12 cuboctahedra, corners with fourteen equivalent ErPm4Er8 cuboctahedra, edges with six equivalent PmEr12 cuboctahedra, edges with twelve ErPm4Er8 cuboctahedra, faces with four equivalent PmEr12 cuboctahedra, and faces with sixteen ErPm4Er8 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.51–3.63 Å. There are two shorter (3.54 Å) and two longer (3.60 Å) Er–Pm bond lengths. In the second Er site, Er is bonded to eight Er and four equivalent Pm atoms to form ErPm4Er8 cuboctahedra that share corners with four equivalent PmEr12 cuboctahedra, corners with fourteen ErPm4Er8 cuboctahedra, edges with six equivalent PmEr12 cuboctahedra, edges with twelve ErPm4Er8 cuboctahedra, faces with four equivalent PmEr12 cuboctahedra, and faces with sixteen ErPm4Er8 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.51–3.63 Å. There are two shorter (3.54 Å) and two longer (3.60 Å) Er–Pm bond lengths. In the third Er site, Er is bonded to eight Er and four equivalent Pm atoms to form ErPm4Er8 cuboctahedra that share corners with four equivalent PmEr12 cuboctahedra, corners with fourteen ErPm4Er8 cuboctahedra, edges with six equivalent PmEr12 cuboctahedra, edges with twelve ErPm4Er8 cuboctahedra, faces with four equivalent PmEr12 cuboctahedra, and faces with sixteen ErPm4Er8 cuboctahedra. There are two shorter (3.54 Å) and two longer (3.60 Å) Er–Pm bond lengths. Pm is bonded to twelve Er atoms to form PmEr12 cuboctahedra that share corners with six equivalent PmEr12 cuboctahedra, corners with twelve ErPm4Er8 cuboctahedra, edges with eighteen ErPm4Er8 cuboctahedra, faces with eight equivalent PmEr12 cuboctahedra, and faces with twelve ErPm4Er8 cuboctahedra.

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Materials Data on Ho9Er3(MnBi2)2 by Materials Project

Er3Ho9(MnBi2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.23 Å. All Er–Bi bond lengths are 3.32 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.23 Å. All Er–Bi bond lengths are 3.32 Å. In the third Er site, Er is bonded in a 5-coordinate geometry to one Mn and four equivalent Bi atoms. The Er–Mn bond length is 3.23 Å. All Er–Bi bond lengths are 3.32 Å. There are nine inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Ho–Mn bond length is 3.23 Å. All Ho–Bi bond lengths are 3.32 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to one Mn and four equivalent Bi atoms. The Ho–Mn bond length is 3.23 Å. All Ho–Bi bond lengths are 3.32 Å. In the third Ho site, Ho is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Ho–Mn bond length is 3.24 Å. All Ho–Bi bond lengths are 3.32 Å. In the fourth Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Mn and two Bi atoms. Both Ho–Mn bond lengths are 2.88 Å. There are one shorter (3.23 Å) and one longer (3.24 Å) Ho–Bi bond lengths. In the fifth Ho site, Ho is bonded to two equivalent Mn and two Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. In the sixth Ho site, Ho is bonded to two equivalent Mn and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. In the seventh Ho site, Ho is bonded to two equivalent Mn and two Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. In the eighth Ho site, Ho is bonded to two equivalent Mn and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. In the ninth Ho site, Ho is bonded to two equivalent Mn and two Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to two Er and seven Ho atoms. In the second Mn site, Mn is bonded in a 9-coordinate geometry to one Er and eight Ho atoms. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to four Er and five Ho atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to two equivalent Er and seven Ho atoms. In the third Bi site, Bi is bonded in a 9-coordinate geometry to two equivalent Er and seven Ho atoms.

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Materials Data on Er8In3Co by Materials Project

Er8CoIn3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 3-coordinate geometry to one Co and four equivalent In atoms. The Er–Co bond length is 2.82 Å. There are two shorter (3.24 Å) and two longer (3.78 Å) Er–In bond lengths. In the second Er site, Er is bonded in a 4-coordinate geometry to one Co and four equivalent In atoms. The Er–Co bond length is 2.80 Å. There are a spread of Er–In bond distances ranging from 3.07–3.72 Å. In the third Er site, Er is bonded to one Co and three equivalent In atoms to form distorted corner-sharing ErIn3Co tetrahedra. The corner-sharing octahedra tilt angles range from 13–48°. The Er–Co bond length is 2.68 Å. All Er–In bond lengths are 3.20 Å. In the fourth Er site, Er is bonded to six equivalent In atoms to form distorted ErIn6 octahedra that share corners with six equivalent ErIn3Co tetrahedra and faces with two equivalent ErIn6 octahedra. There are three shorter (3.36 Å) and three longer (3.41 Å) Er–In bond lengths. Co is bonded in a 7-coordinate geometry to seven Er atoms. In is bonded in a 11-coordinate geometry to eleven Er atoms.

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Materials Data on Er11Ge10 by Materials Project

Er11Ge10 is delta Molybdenum Boride-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded to seven Ge atoms to form a mixture of distorted edge, face, and corner-sharing ErGe7 pentagonal bipyramids. There are a spread of Er–Ge bond distances ranging from 2.87–3.31 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.77–3.42 Å. In the third Er site, Er is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (3.20 Å) and four longer (3.24 Å) Er–Ge bond lengths. In the fourth Er site, Er is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.89–3.07 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to eight Er atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Er atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Er and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.61 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to eight Er atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to eight Er and one Ge atom. The Ge–Ge bond length is 2.57 Å.

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Materials Data on ErAlFe by Materials Project

ErFeAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to four Er, seven Fe, and five Al atoms. There are a spread of Er–Er bond distances ranging from 3.15–3.27 Å. There are a spread of Er–Fe bond distances ranging from 3.09–3.16 Å. There are two shorter (3.11 Å) and three longer (3.12 Å) Er–Al bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to three equivalent Er, five Fe, and seven Al atoms. There are a spread of Er–Fe bond distances ranging from 3.01–3.24 Å. There are a spread of Er–Al bond distances ranging from 3.03–3.21 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six Er, two equivalent Fe, and four Al atoms to form distorted FeEr6Al4Fe2 cuboctahedra that share corners with four equivalent FeEr6Al2Fe4 cuboctahedra, corners with eight AlEr6Fe6 cuboctahedra, edges with six equivalent FeEr6Al4Fe2 cuboctahedra, faces with eight FeEr6Al4Fe2 cuboctahedra, and faces with twelve AlEr6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.51 Å. There are a spread of Fe–Al bond distances ranging from 2.57–2.71 Å. In the second Fe site, Fe is bonded to six Er, four Fe, and two equivalent Al atoms to form FeEr6Al2Fe4 cuboctahedra that share corners with eight FeEr6Al4Fe2 cuboctahedra, corners with ten AlEr6Al4Fe2 cuboctahedra, edges with two equivalent FeEr6Al2Fe4 cuboctahedra, edges with four equivalent AlEr6Al4Fe2 cuboctahedra, faces with eight AlEr6Fe6 cuboctahedra, and faces with ten FeEr6Al4Fe2 cuboctahedra. There are one shorter (2.64 Å) and one longer (2.73 Å) Fe–Fe bond lengths. There are one shorter (2.62 Å) and one longer (2.77 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Er and six Fe atoms to form AlEr6Fe6 cuboctahedra that share corners with four equivalent FeEr6Al4Fe2 cuboctahedra, corners with fourteen AlEr6Fe6 cuboctahedra, edges with six AlEr6Fe6 cuboctahedra, faces with four equivalent AlEr6Al4Fe2 cuboctahedra, and faces with fourteen FeEr6Al4Fe2 cuboctahedra. In the second Al site, Al is bonded to six Er, two equivalent Fe, and four Al atoms to form AlEr6Al4Fe2 cuboctahedra that share corners with eight AlEr6Fe6 cuboctahedra, corners with ten FeEr6Al4Fe2 cuboctahedra, edges with two equivalent AlEr6Al4Fe2 cuboctahedra, edges with four equivalent FeEr6Al2Fe4 cuboctahedra, faces with eight FeEr6Al4Fe2 cuboctahedra, and faces with ten AlEr6Fe6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.62–2.75 Å. In the third Al site, Al is bonded to six Er, two equivalent Fe, and four equivalent Al atoms to form AlEr6Al4Fe2 cuboctahedra that share corners with six AlEr6Fe6 cuboctahedra, corners with twelve FeEr6Al4Fe2 cuboctahedra, edges with six AlEr6Fe6 cuboctahedra, faces with eight equivalent AlEr6Al4Fe2 cuboctahedra, and faces with ten FeEr6Al4Fe2 cuboctahedra.

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Materials Data on Er4MgNi by Materials Project

Er4NiMg crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Er atoms to form a mixture of face and corner-sharing MgEr9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.09 Å. There are a spread of Mg–Er bond distances ranging from 3.26–3.51 Å. There are three inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to two equivalent Mg, ten Er, and two equivalent Ni atoms. There are a spread of Er–Er bond distances ranging from 3.49–3.61 Å. Both Er–Ni bond lengths are 3.49 Å. In the second Er site, Er is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Er, and three equivalent Ni atoms. All Er–Ni bond lengths are 2.79 Å. In the third Er site, Er is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Er, and two equivalent Ni atoms. Both Er–Ni bond lengths are 2.79 Å. Ni is bonded in a 6-coordinate geometry to nine Er atoms.

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DOE OSTI2020

Materials Data on ErAlNi by Materials Project

AlNiEr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to four Er, seven Ni, and five Al atoms. There are a spread of Er–Er bond distances ranging from 3.10–3.23 Å. There are a spread of Er–Ni bond distances ranging from 2.95–3.15 Å. There are three shorter (3.11 Å) and two longer (3.14 Å) Er–Al bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to three equivalent Er, five Ni, and seven Al atoms. There are a spread of Er–Ni bond distances ranging from 2.91–3.07 Å. There are a spread of Er–Al bond distances ranging from 3.07–3.22 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Er, two equivalent Ni, and four Al atoms to form distorted NiEr6Al4Ni2 cuboctahedra that share corners with four equivalent NiEr6Al2Ni4 cuboctahedra, corners with eight AlEr6Ni6 cuboctahedra, edges with six equivalent NiEr6Al4Ni2 cuboctahedra, faces with eight NiEr6Al4Ni2 cuboctahedra, and faces with twelve AlEr6Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.72 Å. There are two shorter (2.55 Å) and two longer (2.56 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded to six Er, four Ni, and two equivalent Al atoms to form distorted NiEr6Al2Ni4 cuboctahedra that share corners with eight NiEr6Al4Ni2 cuboctahedra, corners with ten AlEr6Al4Ni2 cuboctahedra, edges with two equivalent NiEr6Al2Ni4 cuboctahedra, edges with four equivalent AlEr6Al4Ni2 cuboctahedra, faces with eight AlEr6Ni6 cuboctahedra, and faces with ten NiEr6Al4Ni2 cuboctahedra. There are one shorter (2.64 Å) and one longer (2.72 Å) Ni–Ni bond lengths. There are one shorter (2.51 Å) and one longer (2.75 Å) Ni–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Er and six Ni atoms to form distorted AlEr6Ni6 cuboctahedra that share corners with four equivalent NiEr6Al4Ni2 cuboctahedra, corners with fourteen AlEr6Ni6 cuboctahedra, edges with six AlEr6Ni6 cuboctahedra, faces with four equivalent AlEr6Al4Ni2 cuboctahedra, and faces with fourteen NiEr6Al4Ni2 cuboctahedra. In the second Al site, Al is bonded to six Er, two equivalent Ni, and four Al atoms to form distorted AlEr6Al4Ni2 cuboctahedra that share corners with eight AlEr6Ni6 cuboctahedra, corners with ten NiEr6Al4Ni2 cuboctahedra, edges with two equivalent AlEr6Al4Ni2 cuboctahedra, edges with four equivalent NiEr6Al2Ni4 cuboctahedra, faces with eight NiEr6Al4Ni2 cuboctahedra, and faces with ten AlEr6Ni6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.61–2.71 Å. In the third Al site, Al is bonded to six Er, two equivalent Ni, and four equivalent Al atoms to form distorted AlEr6Al4Ni2 cuboctahedra that share corners with six AlEr6Ni6 cuboctahedra, corners with twelve NiEr6Al4Ni2 cuboctahedra, edges with six AlEr6Ni6 cuboctahedra, faces with eight equivalent AlEr6Al4Ni2 cuboctahedra, and faces with ten NiEr6Al4Ni2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErSiPd by Materials Project

ErPdSi 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 six Pd and six Si atoms. All Er–Pd bond lengths are 3.18 Å. There are four shorter (2.95 Å) and two longer (2.96 Å) Er–Si bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to six Pd and six Si atoms. There are two shorter (3.05 Å) and four longer (3.09 Å) Er–Pd bond lengths. There are four shorter (3.07 Å) and two longer (3.14 Å) Er–Si bond lengths. In the third Er site, Er is bonded in a 12-coordinate geometry to six Pd and six Si atoms. There are a spread of Er–Pd bond distances ranging from 2.88–3.09 Å. There are a spread of Er–Si bond distances ranging from 3.00–3.19 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Er, one Pd, and three Si atoms. The Pd–Pd bond length is 3.01 Å. There are two shorter (2.50 Å) and one longer (2.52 Å) Pd–Si bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Er and four Si atoms. There are a spread of Pd–Si bond distances ranging from 2.52–2.75 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Er, three Pd, and one Si atom. The Si–Si bond length is 2.57 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to six Er and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Ni2Sn by Materials Project

Er6Ni2Sn 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 4-coordinate geometry to three Ni and one Sn atom. There are one shorter (2.69 Å) and two longer (2.87 Å) Er–Ni bond lengths. The Er–Sn bond length is 3.35 Å. In the second Er site, Er is bonded in a 4-coordinate geometry to two Ni and two Sn atoms. There are one shorter (2.73 Å) and one longer (3.18 Å) Er–Ni bond lengths. There are one shorter (3.06 Å) and one longer (3.33 Å) Er–Sn bond lengths. In the third Er site, Er is bonded in a 5-coordinate geometry to three Ni and two Sn atoms. There are two shorter (2.88 Å) and one longer (3.13 Å) Er–Ni bond lengths. There are one shorter (3.21 Å) and one longer (3.60 Å) Er–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to eight Er and one Ni atom. The Ni–Ni bond length is 2.49 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to eight Er atoms. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Er atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMnGa by Materials Project

ErMnGa crystallizes in the orthorhombic Ima2 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 six Mn and five Ga atoms. There are a spread of Er–Mn bond distances ranging from 2.91–3.23 Å. There are a spread of Er–Ga bond distances ranging from 2.91–3.34 Å. In the second Er site, Er is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are a spread of Er–Mn bond distances ranging from 2.88–3.09 Å. There are a spread of Er–Ga bond distances ranging from 3.02–3.32 Å. In the third Er site, Er is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are a spread of Er–Mn bond distances ranging from 2.92–3.18 Å. There are a spread of Er–Ga bond distances ranging from 2.94–3.22 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to six Er, one Mn, and two equivalent Ga atoms. The Mn–Mn bond length is 2.76 Å. There are one shorter (2.67 Å) and one longer (2.69 Å) Mn–Ga bond lengths. In the second Mn site, Mn is bonded to six Er, two equivalent Mn, and four Ga atoms to form distorted face-sharing MnEr6Mn2Ga4 cuboctahedra. There are two shorter (2.64 Å) and two longer (3.02 Å) Mn–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Er, two equivalent Mn, and four equivalent Ga atoms. There are two shorter (2.66 Å) and two longer (2.68 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to six Er, three Mn, and three Ga atoms. The Ga–Ga bond length is 3.05 Å.

36 MATERIALS SCIENCE↗