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DOE OSTI2020

Materials Data on PrEr3 by Materials Project

Er3Pr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent Pr atoms to form ErPr4Er8 cuboctahedra that share corners with four equivalent PrEr12 cuboctahedra, corners with fourteen equivalent ErPr4Er8 cuboctahedra, edges with six equivalent PrEr12 cuboctahedra, edges with twelve ErPr4Er8 cuboctahedra, faces with four equivalent PrEr12 cuboctahedra, and faces with sixteen ErPr4Er8 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.53–3.67 Å. There are two shorter (3.57 Å) and two longer (3.62 Å) Er–Pr bond lengths. In the second Er site, Er is bonded to eight equivalent Er and four equivalent Pr atoms to form ErPr4Er8 cuboctahedra that share corners with four equivalent PrEr12 cuboctahedra, corners with fourteen ErPr4Er8 cuboctahedra, edges with six equivalent PrEr12 cuboctahedra, edges with twelve equivalent ErPr4Er8 cuboctahedra, faces with four equivalent PrEr12 cuboctahedra, and faces with sixteen ErPr4Er8 cuboctahedra. There are two shorter (3.57 Å) and two longer (3.62 Å) Er–Pr bond lengths. Pr is bonded to twelve Er atoms to form PrEr12 cuboctahedra that share corners with six equivalent PrEr12 cuboctahedra, corners with twelve ErPr4Er8 cuboctahedra, edges with eighteen ErPr4Er8 cuboctahedra, faces with eight equivalent PrEr12 cuboctahedra, and faces with twelve ErPr4Er8 cuboctahedra.

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Materials Data on ErMnSn2 by Materials Project

ErMnSn2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Er–Sn bond distances ranging from 3.06–3.33 Å. In the second Er site, Er is bonded to seven Sn atoms to form a mixture of distorted edge and corner-sharing ErSn7 pentagonal bipyramids. There are a spread of Er–Sn bond distances ranging from 3.03–3.28 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.72–2.88 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.78–2.86 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four equivalent Er and two equivalent Mn atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to six Er and two equivalent Mn atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Er and four Mn atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to five Er and four Mn atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to three Er, three Mn, and one Sn atom. The Sn–Sn bond length is 2.92 Å.

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Materials Data on CeEr3 by Materials Project

Er3Ce is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent Ce atoms to form ErCe4Er8 cuboctahedra that share corners with twelve equivalent ErCe4Er8 cuboctahedra, edges with eight equivalent CeEr12 cuboctahedra, edges with sixteen ErCe4Er8 cuboctahedra, faces with four equivalent CeEr12 cuboctahedra, and faces with fourteen ErCe4Er8 cuboctahedra. There are four shorter (3.52 Å) and four longer (3.53 Å) Er–Er bond lengths. All Er–Ce bond lengths are 3.52 Å. In the second Er site, Er is bonded to eight equivalent Er and four equivalent Ce atoms to form ErCe4Er8 cuboctahedra that share corners with four equivalent ErCe4Er8 cuboctahedra, corners with eight equivalent CeEr12 cuboctahedra, edges with twenty-four ErCe4Er8 cuboctahedra, faces with six equivalent CeEr12 cuboctahedra, and faces with twelve ErCe4Er8 cuboctahedra. All Er–Ce bond lengths are 3.53 Å. Ce is bonded to twelve Er atoms to form CeEr12 cuboctahedra that share corners with four equivalent CeEr12 cuboctahedra, corners with eight equivalent ErCe4Er8 cuboctahedra, edges with eight equivalent CeEr12 cuboctahedra, edges with sixteen equivalent ErCe4Er8 cuboctahedra, faces with four equivalent CeEr12 cuboctahedra, and faces with fourteen ErCe4Er8 cuboctahedra.

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Materials Data on Er3Ga2Ge3 by Materials Project

Er3Ga2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to four equivalent 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 2.87–3.30 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to four equivalent Ga and six Ge atoms. There are two shorter (3.06 Å) and two longer (3.14 Å) Er–Ga bond lengths. There are a spread of Er–Ge bond distances ranging from 2.96–3.19 Å. 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 (2.81 Å) Ga–Ge bond lengths. There are two inequivalent Ge sites. In the first 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 2.66 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Er, two equivalent Ga, and two equivalent Ge atoms.

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Materials Data on Er3Ga8Rh3 by Materials Project

Er3Rh3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Ga atoms to form distorted face-sharing ErGa12 cuboctahedra. There are eight shorter (3.17 Å) and four longer (3.20 Å) Er–Ga bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to four Rh and eight Ga atoms. There are two shorter (2.97 Å) and two longer (2.98 Å) Er–Rh bond lengths. There are four shorter (3.04 Å) and four longer (3.15 Å) Er–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Er and four equivalent Ga atoms. All Rh–Ga bond lengths are 2.61 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Er and six Ga atoms. There are two shorter (2.55 Å) and four longer (2.59 Å) Rh–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, three Rh, and three equivalent Ga atoms. There are two shorter (2.65 Å) and one longer (2.70 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Rh, and four Ga atoms. The Ga–Ga bond length is 2.53 Å.

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Materials Data on Er2Fe14Si3 by Materials Project

Er2Fe14Si3 crystallizes in the hexagonal P6_3/mmc 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 eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.86–3.24 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to fourteen Fe and six equivalent Si atoms. There are a spread of Er–Fe bond distances ranging from 2.90–3.07 Å. All Er–Si bond lengths are 3.15 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to one Er, ten Fe, and three equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.29–2.80 Å. All Fe–Si bond lengths are 2.56 Å. In the second 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 2.50–2.59 Å. Both Fe–Si bond lengths are 2.43 Å. In the third Fe site, Fe is bonded to three Er, seven Fe, and two equivalent Si atoms to form distorted FeEr3Fe7Si2 cuboctahedra that share corners with five equivalent SiEr2Fe10 cuboctahedra, corners with ten equivalent FeEr3Fe7Si2 cuboctahedra, edges with three equivalent SiEr2Fe10 cuboctahedra, edges with five equivalent FeEr3Fe7Si2 cuboctahedra, faces with two equivalent SiEr2Fe10 cuboctahedra, and faces with eight equivalent FeEr3Fe7Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.43 Å. Both Fe–Si bond lengths are 2.39 Å. Si is bonded to two equivalent Er and ten Fe atoms to form distorted SiEr2Fe10 cuboctahedra that share corners with four equivalent SiEr2Fe10 cuboctahedra, corners with ten equivalent FeEr3Fe7Si2 cuboctahedra, edges with six equivalent FeEr3Fe7Si2 cuboctahedra, faces with four equivalent FeEr3Fe7Si2 cuboctahedra, and faces with six equivalent SiEr2Fe10 cuboctahedra.

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Materials Data on ErNi4B by Materials Project

ErNi4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Er–Ni bond lengths are 2.86 Å. All Er–B bond lengths are 2.85 Å. In the second Er site, Er is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Er–Ni bond lengths are 2.85 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Er and nine Ni atoms. There are six shorter (2.48 Å) and three longer (2.85 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Er, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.03 Å. B is bonded in a 6-coordinate geometry to three equivalent Er and six equivalent Ni atoms.

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Materials Data on ErAl3Ni2 by Materials Project

ErNi2Al3 crystallizes in the hexagonal P6/mmm 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 six equivalent Ni and twelve Al atoms. All Er–Ni bond lengths are 3.11 Å. There are six shorter (3.16 Å) and six longer (3.29 Å) Er–Al bond lengths. In the second Er site, Er is bonded in a hexagonal planar geometry to six equivalent Ni atoms. All Er–Ni bond lengths are 2.82 Å. Ni is bonded in a 9-coordinate geometry to three Er and six Al atoms. There are two shorter (2.48 Å) and four longer (2.49 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and four equivalent Ni atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er and four equivalent Ni atoms.

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Materials Data on Er2Fe17 by Materials Project

Er2Fe17 crystallizes in the hexagonal P6_3/mmc 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 eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.98–3.28 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.90–3.20 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.79 Å. In the second Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with fourteen FeEr2Fe10 cuboctahedra, edges with six equivalent FeEr3Fe9 cuboctahedra, and faces with ten FeEr2Fe10 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.47 Å) Fe–Fe bond lengths. In the third 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 2.48–2.58 Å. In the fourth Fe site, Fe is bonded to three Er and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeEr3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å.

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Materials Data on Er6MnBi2 by Materials Project

Er6MnBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to two equivalent Mn and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing ErMn2Bi2 tetrahedra. Both Er–Mn bond lengths are 2.87 Å. Both Er–Bi bond lengths are 3.24 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to one Mn and four equivalent Bi atoms. The Er–Mn bond length is 3.21 Å. All Er–Bi bond lengths are 3.32 Å. Mn is bonded in a 9-coordinate geometry to nine Er atoms. Bi is bonded in a 9-coordinate geometry to nine Er atoms.

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Materials Data on Er2Co17 by Materials Project

Er2Co17 crystallizes in the hexagonal P6_3/mmc 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 eighteen Co atoms. There are a spread of Er–Co bond distances ranging from 2.92–3.24 Å. In the second Er site, Er is bonded in a 2-coordinate geometry to twenty Co atoms. There are a spread of Er–Co bond distances ranging from 2.88–3.13 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Er and thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.32–2.67 Å. In the second Co site, Co is bonded to two equivalent Er and ten Co atoms to form CoEr2Co10 cuboctahedra that share corners with fourteen CoEr2Co10 cuboctahedra, edges with six equivalent CoEr3Co9 cuboctahedra, and faces with ten CoEr2Co10 cuboctahedra. There are four shorter (2.39 Å) and four longer (2.40 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to two Er and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.34–2.53 Å. In the fourth Co site, Co is bonded to three Er and nine Co atoms to form a mixture of distorted edge, face, and corner-sharing CoEr3Co9 cuboctahedra. Both Co–Co bond lengths are 2.41 Å.

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Materials Data on Er2Ni17 by Materials Project

Er2Ni17 crystallizes in the hexagonal P6_3/mmc 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 twenty Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.81–3.11 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to eighteen Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.89–3.21 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three Er and nine Ni atoms to form distorted NiEr3Ni9 cuboctahedra that share corners with fifteen NiEr2Ni10 cuboctahedra, edges with eight NiEr3Ni9 cuboctahedra, and faces with ten NiEr3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.59 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to one Er and thirteen Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.38–2.70 Å. In the third Ni site, Ni is bonded to two equivalent Er and ten Ni atoms to form a mixture of corner, edge, and face-sharing NiEr2Ni10 cuboctahedra. All Ni–Ni bond lengths are 2.38 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to two Er and ten Ni atoms. There are one shorter (2.35 Å) and one longer (2.50 Å) Ni–Ni bond lengths.

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Materials Data on Er7Rh3 by Materials Project

Er7Rh3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 3-coordinate geometry to three equivalent Rh atoms. There are two shorter (2.84 Å) and one longer (2.87 Å) Er–Rh bond lengths. In the second Er site, Er is bonded in a distorted water-like geometry to two equivalent Rh atoms. Both Er–Rh bond lengths are 2.80 Å. In the third Er site, Er is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Er–Rh bond lengths are 2.78 Å. Rh is bonded in a 6-coordinate geometry to six Er atoms.

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Materials Data on Er2SnAu2 by Materials Project

Er2Au2Sn crystallizes in the tetragonal P4_2/mnm 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 six equivalent Au and four equivalent Sn atoms. There are two shorter (2.95 Å) and four longer (3.00 Å) Er–Au bond lengths. All Er–Sn bond lengths are 3.44 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Sn atoms. There are two shorter (2.92 Å) and four longer (3.07 Å) Er–Au bond lengths. All Er–Sn bond lengths are 3.51 Å. Au is bonded in a 8-coordinate geometry to six Er and two equivalent Sn atoms. Both Au–Sn bond lengths are 3.12 Å. Sn is bonded to eight Er and four equivalent Au atoms to form a mixture of distorted face and corner-sharing SnEr8Au4 cuboctahedra.

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Materials Data on Er3Al2 by Materials Project

Al2Er3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a distorted square co-planar geometry to four equivalent Al atoms. All Er–Al bond lengths are 3.28 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six equivalent Al atoms. All Er–Al bond lengths are 3.08 Å. In the third Er site, Er is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are two shorter (3.04 Å) and four longer (3.19 Å) Er–Al bond lengths. Al is bonded in a 10-coordinate geometry to eight Er and two equivalent Al atoms. There are one shorter (2.75 Å) and one longer (2.97 Å) Al–Al bond lengths.

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Materials Data on Er5BiPt2 by Materials Project

Er5Pt2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Pt and two equivalent Bi atoms to form distorted corner-sharing ErBi2Pt4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. All Er–Pt bond lengths are 3.01 Å. Both Er–Bi bond lengths are 3.40 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to three equivalent Pt and two equivalent Bi atoms. There are one shorter (2.92 Å) and two longer (2.95 Å) Er–Pt bond lengths. Both Er–Bi bond lengths are 3.33 Å. Pt is bonded in a 8-coordinate geometry to eight Er atoms. Bi is bonded in a distorted q6 geometry to ten Er atoms.

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Materials Data on Er3Ni2 by Materials Project

Er3Ni2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in an octahedral geometry to six equivalent Ni atoms. All Er–Ni bond lengths are 2.90 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to six equivalent Ni atoms. There are three shorter (2.76 Å) and three longer (2.91 Å) Er–Ni bond lengths. In the third Er site, Er is bonded in a 5-coordinate geometry to five equivalent Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.81–3.30 Å. Ni is bonded in a 9-coordinate geometry to eight Er and one Ni atom. The Ni–Ni bond length is 2.55 Å.

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Materials Data on Er3(CuGe)4 by Materials Project

Er3Cu4Ge4 crystallizes in the orthorhombic Immm 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 six equivalent Cu and six Ge atoms. There are four shorter (2.98 Å) and two longer (3.04 Å) Er–Cu bond lengths. There are two shorter (2.99 Å) and four longer (3.03 Å) Er–Ge bond lengths. In the second Er site, Er is bonded to six Ge atoms to form distorted edge-sharing ErGe6 octahedra. There are four shorter (2.92 Å) and two longer (2.99 Å) Er–Ge bond lengths. Cu is bonded in a 12-coordinate geometry to three equivalent Er, one Cu, and four Ge atoms. The Cu–Cu bond length is 2.55 Å. There are a spread of Cu–Ge bond distances ranging from 2.49–2.57 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Er and six equivalent Cu atoms.

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