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DOE OSTI2020

Materials Data on Er3(AlNi3)2 by Materials Project

Er3(Ni3Al)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Al atoms. There are four shorter (2.76 Å) and four longer (2.99 Å) Er–Ni bond lengths. All Er–Al bond lengths are 3.15 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Er, four equivalent Ni, and two equivalent Al atoms. All Ni–Ni bond lengths are 2.56 Å. Both Ni–Al bond lengths are 2.46 Å. Al is bonded in a distorted hexagonal planar geometry to six equivalent Er and six equivalent Ni atoms.

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Materials Data on ErMnSi by Materials Project

ErMnSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to six equivalent Mn and five equivalent Si atoms. There are a spread of Er–Mn bond distances ranging from 2.96–3.29 Å. There are a spread of Er–Si bond distances ranging from 2.90–2.95 Å. Mn is bonded in a 4-coordinate geometry to six equivalent Er and four equivalent Si atoms. There are a spread of Mn–Si bond distances ranging from 2.46–2.69 Å. Si is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Mn atoms.

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Materials Data on ErGeRu by Materials Project

ErRuGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 9-coordinate geometry to four equivalent Ru and six equivalent Ge atoms. There are a spread of Er–Ru bond distances ranging from 2.93–3.00 Å. There are a spread of Er–Ge bond distances ranging from 3.02–3.30 Å. Ru is bonded in a 8-coordinate geometry to four equivalent Er and four equivalent Ge atoms. There are three shorter (2.54 Å) and one longer (2.59 Å) Ru–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Ru atoms.

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Materials Data on ErGeRh by Materials Project

ErRhGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to six equivalent Rh and five equivalent Ge atoms. There are a spread of Er–Rh bond distances ranging from 3.00–3.33 Å. There are three shorter (3.00 Å) and two longer (3.01 Å) Er–Ge bond lengths. Rh is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.55–2.62 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Rh atoms.

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DOE OSTI2020

Materials Data on ErNiGe by Materials Project

ErNiGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Ge atoms. There are a spread of Er–Ni bond distances ranging from 2.90–3.14 Å. There are a spread of Er–Ge bond distances ranging from 2.93–3.06 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.44–2.67 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Ni atoms.

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DOE OSTI2020

Materials Data on ErSiIr by Materials Project

ErIrSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to six equivalent Ir and five equivalent Si atoms. There are a spread of Er–Ir bond distances ranging from 3.01–3.23 Å. There are a spread of Er–Si bond distances ranging from 2.91–3.00 Å. Ir is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Si atoms. There are a spread of Ir–Si bond distances ranging from 2.48–2.60 Å. Si is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Ir atoms.

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DOE OSTI2020

Materials Data on ErGePd2 by Materials Project

ErPd2Ge is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to eight equivalent Pd and three equivalent Ge atoms. There are a spread of Er–Pd bond distances ranging from 3.04–3.16 Å. There are a spread of Er–Ge bond distances ranging from 2.98–3.04 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Er and three equivalent Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.53–2.66 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Pd atoms.

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Materials Data on ErGeIr by Materials Project

ErIrGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to six equivalent Ir and five equivalent Ge atoms. There are a spread of Er–Ir bond distances ranging from 3.03–3.28 Å. There are a spread of Er–Ge bond distances ranging from 2.97–3.02 Å. Ir is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.55–2.62 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Ir atoms.

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Materials Data on ErNiSb by Materials Project

ErNiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Sb atoms. All Er–Ni bond lengths are 2.73 Å. All Er–Sb bond lengths are 3.16 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.73 Å. Sb is bonded in a distorted q6 geometry to six equivalent Er and four equivalent Ni atoms.

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DOE OSTI2020

Materials Data on Er6Fe23 by Materials Project

Er6Fe23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.88–3.03 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.52–2.90 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to three equivalent Er and nine Fe atoms. There are three shorter (2.45 Å) and three longer (2.53 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. In the fourth Fe site, Fe is bonded to four equivalent Er and eight Fe atoms to form a mixture of face and corner-sharing FeEr4Fe8 cuboctahedra.

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Materials Data on ErSiRh by Materials Project

ErRhSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to six equivalent Rh and five equivalent Si atoms. There are a spread of Er–Rh bond distances ranging from 2.96–3.29 Å. There are a spread of Er–Si bond distances ranging from 2.95–2.99 Å. Rh is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Si atoms. There are a spread of Rh–Si bond distances ranging from 2.48–2.59 Å. Si is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Rh atoms.

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Materials Data on ErSiRu by Materials Project

ErRuSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 9-coordinate geometry to four equivalent Ru and five equivalent Si atoms. There are a spread of Er–Ru bond distances ranging from 2.93–2.95 Å. There are a spread of Er–Si bond distances ranging from 2.98–3.02 Å. Ru is bonded in a 8-coordinate geometry to four equivalent Er and four equivalent Si atoms. There are a spread of Ru–Si bond distances ranging from 2.46–2.55 Å. Si is bonded in a 10-coordinate geometry to five equivalent Er and four equivalent Ru atoms.

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Materials Data on ErMn12 by Materials Project

ErMn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twenty Mn atoms. There are a spread of Er–Mn bond distances ranging from 2.98–3.16 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Er and ten Mn atoms to form a mixture of distorted corner, edge, and face-sharing MnEr2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.38–2.66 Å. In the second Mn site, Mn is bonded to two equivalent Er and ten Mn atoms to form a mixture of distorted corner, edge, and face-sharing MnEr2Mn10 cuboctahedra. There are two shorter (2.31 Å) and four longer (2.55 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded in a 1-coordinate geometry to one Er and thirteen Mn atoms. There are one shorter (2.29 Å) and four longer (2.82 Å) Mn–Mn bond lengths.

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Materials Data on Er15C19 by Materials Project

Er15C19 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are five inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Er–C bond distances ranging from 2.30–2.76 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Er–C bond distances ranging from 2.30–2.75 Å. In the third Er3+ site, Er3+ is bonded to six C+2.37- atoms to form a mixture of corner and edge-sharing ErC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Er–C bond distances ranging from 2.48–2.63 Å. In the fourth Er3+ site, Er3+ is bonded to six C+2.37- atoms to form a mixture of corner and edge-sharing ErC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are five shorter (2.57 Å) and one longer (2.60 Å) Er–C bond lengths. In the fifth Er3+ site, Er3+ is bonded to six C+2.37- atoms to form a mixture of corner and edge-sharing ErC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.50 Å) and four longer (2.58 Å) Er–C bond lengths. There are six inequivalent C+2.37- sites. In the first C+2.37- site, C+2.37- is bonded in a 6-coordinate geometry to four Er3+ and two C+2.37- atoms. Both C–C bond lengths are 1.35 Å. In the second C+2.37- site, C+2.37- is bonded to six Er3+ atoms to form a mixture of corner and edge-sharing CEr6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third C+2.37- site, C+2.37- is bonded to five Er3+ and one C+2.37- atom to form distorted CEr5C octahedra that share corners with seven CEr5C octahedra and edges with eight CEr6 octahedra. The corner-sharing octahedra tilt angles range from 1–90°. In the fourth C+2.37- site, C+2.37- is bonded to six Er3+ atoms to form CEr6 octahedra that share corners with six CEr6 octahedra and edges with twelve CEr5C octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth C+2.37- site, C+2.37- is bonded to six Er3+ atoms to form CEr6 octahedra that share corners with ten CEr6 octahedra and edges with eight CEr5C octahedra. The corner-sharing octahedra tilt angles range from 0–91°. In the sixth C+2.37- site, C+2.37- is bonded to five Er3+ and one C+2.37- atom to form distorted CEr5C octahedra that share corners with seven CEr5C octahedra and edges with eight CEr6 octahedra. The corner-sharing octahedra tilt angles range from 2–91°.

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Materials Data on ErHCl by Materials Project

ErHCl crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three ErHCl sheets oriented in the (0, 0, 1) direction. Er is bonded in a 7-coordinate geometry to four equivalent H and three equivalent Cl atoms. There are one shorter (2.18 Å) and three longer (2.20 Å) Er–H bond lengths. All Er–Cl bond lengths are 2.73 Å. H is bonded to four equivalent Er atoms to form a mixture of corner and edge-sharing HEr4 tetrahedra. Cl is bonded in a distorted T-shaped geometry to three equivalent Er atoms.

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Materials Data on ErSeF by Materials Project

ErSeF crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to four Se2- and three F1- atoms to form distorted ErSe4F3 pentagonal bipyramids that share corners with two equivalent ErSe2F6 hexagonal bipyramids, corners with two equivalent ErSe6 octahedra, corners with two equivalent ErSe4F3 pentagonal bipyramids, edges with two equivalent ErSe2F6 hexagonal bipyramids, edges with two equivalent ErSe6 octahedra, and edges with two equivalent ErSe4F3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Er–Se bond distances ranging from 2.84–2.94 Å. There are one shorter (2.24 Å) and two longer (2.25 Å) Er–F bond lengths. In the second Er3+ site, Er3+ is bonded to two Se2- and six F1- atoms to form ErSe2F6 hexagonal bipyramids that share corners with four equivalent ErSe6 octahedra, corners with two equivalent ErSe4F3 pentagonal bipyramids, edges with four equivalent ErSe2F6 hexagonal bipyramids, and edges with two equivalent ErSe4F3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–61°. There are one shorter (2.81 Å) and one longer (2.86 Å) Er–Se bond lengths. There are a spread of Er–F bond distances ranging from 2.29–2.47 Å. In the third Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with four equivalent ErSe2F6 hexagonal bipyramids, corners with two equivalent ErSe4F3 pentagonal bipyramids, edges with four equivalent ErSe6 octahedra, and edges with two equivalent ErSe4F3 pentagonal bipyramids. There are a spread of Er–Se bond distances ranging from 2.81–2.87 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Er3+ and one F1- atom. The Se–F bond length is 3.08 Å. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the third Se2- site, Se2- is bonded to four Er3+ atoms to form distorted corner-sharing SeEr4 trigonal pyramids. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Er3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Er3+ and one Se2- atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Er3+ atoms.

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Materials Data on ErB4 by Materials Project

ErB4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to eighteen B atoms. There are a spread of Er–B bond distances ranging from 2.71–3.06 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to four equivalent Er and five B atoms. There is one shorter (1.62 Å) and four longer (1.74 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Er and five B atoms. There is one shorter (1.71 Å) and two longer (1.81 Å) B–B bond length. In the third B site, B is bonded in a distorted trigonal planar geometry to six equivalent Er and three B atoms. The B–B bond length is 1.74 Å.

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Materials Data on ErInAg2 by Materials Project

ErAg2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Ag and six equivalent In atoms. All Er–Ag bond lengths are 3.02 Å. All Er–In bond lengths are 3.49 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent In atoms. All Ag–In bond lengths are 3.02 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Er and eight equivalent Ag atoms.

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