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DOE OSTI2020

Materials Data on ErAlNi4 by Materials Project

ErNi4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Al atoms. There are a spread of Er–Ni bond distances ranging from 2.81–3.17 Å. All Er–Al bond lengths are 3.20 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Er, seven Ni, and two equivalent Al atoms. There are a spread of Ni–Ni bond distances ranging from 2.47–2.86 Å. Both Ni–Al bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent Er, six Ni, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing NiEr4Al2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.49 Å. Both Ni–Al bond lengths are 2.45 Å. Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Ni atoms.

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Materials Data on ErAlCu by Materials Project

ErCuAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to five Cu and six equivalent Al atoms. There are one shorter (2.88 Å) and four longer (2.90 Å) Er–Cu bond lengths. There are two shorter (3.16 Å) and four longer (3.21 Å) Er–Al bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Al atoms. All Cu–Al bond lengths are 2.59 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Al atoms. All Cu–Al bond lengths are 2.73 Å. Al is bonded in a 12-coordinate geometry to six equivalent Er, four Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.83 Å.

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Materials Data on ErThRe4 by Materials Project

ThErRe4 is Cubic Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to three equivalent Th, one Er, and twelve Re atoms. All Th–Th bond lengths are 3.31 Å. The Th–Er bond length is 3.46 Å. There are a spread of Th–Re bond distances ranging from 3.16–3.30 Å. Er is bonded in a 12-coordinate geometry to one Th and twelve Re atoms. There are nine shorter (3.16 Å) and three longer (3.17 Å) Er–Re bond lengths. There are three inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Er and six equivalent Re atoms to form ReEr6Re6 cuboctahedra that share corners with twelve equivalent ReEr3Th3Re6 cuboctahedra, edges with six equivalent ReEr6Re6 cuboctahedra, and faces with twenty ReTh6Re6 cuboctahedra. All Re–Re bond lengths are 2.72 Å. In the second Re site, Re is bonded to six equivalent Th and six equivalent Re atoms to form ReTh6Re6 cuboctahedra that share corners with twelve equivalent ReEr3Th3Re6 cuboctahedra, edges with six equivalent ReTh6Re6 cuboctahedra, and faces with twenty ReEr6Re6 cuboctahedra. All Re–Re bond lengths are 2.86 Å. In the third Re site, Re is bonded to three equivalent Th, three equivalent Er, and six Re atoms to form ReEr3Th3Re6 cuboctahedra that share corners with eighteen ReEr6Re6 cuboctahedra, edges with six equivalent ReEr3Th3Re6 cuboctahedra, and faces with eighteen ReEr6Re6 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.75 Å) Re–Re bond lengths.

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Materials Data on ErCdGa by Materials Project

ErCdGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to six equivalent Cd and five Ga atoms. There are two shorter (3.24 Å) and four longer (3.45 Å) Er–Cd bond lengths. There are one shorter (3.06 Å) and four longer (3.08 Å) Er–Ga bond lengths. Cd is bonded in a 12-coordinate geometry to six equivalent Er, two equivalent Cd, and four Ga atoms. Both Cd–Cd bond lengths are 3.11 Å. There are two shorter (2.77 Å) and two longer (2.83 Å) Cd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to three equivalent Er and six equivalent Cd atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Cd atoms.

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Materials Data on DyEr3 by Materials Project

Er3Dy is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to eight equivalent Er and four equivalent Dy atoms to form ErDy4Er8 cuboctahedra that share corners with four equivalent DyEr12 cuboctahedra, corners with fourteen equivalent ErDy4Er8 cuboctahedra, edges with six equivalent DyEr12 cuboctahedra, edges with twelve equivalent ErDy4Er8 cuboctahedra, faces with four equivalent DyEr12 cuboctahedra, and faces with sixteen equivalent ErDy4Er8 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.49–3.60 Å. There are two shorter (3.49 Å) and two longer (3.59 Å) Er–Dy bond lengths. Dy is bonded to twelve equivalent Er atoms to form DyEr12 cuboctahedra that share corners with six equivalent DyEr12 cuboctahedra, corners with twelve equivalent ErDy4Er8 cuboctahedra, edges with eighteen equivalent ErDy4Er8 cuboctahedra, faces with eight equivalent DyEr12 cuboctahedra, and faces with twelve equivalent ErDy4Er8 cuboctahedra.

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Materials Data on Er3In by Materials Project

Er3In is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to eight equivalent Er and four equivalent In atoms to form distorted ErEr8In4 cuboctahedra that share corners with four equivalent InEr12 cuboctahedra, corners with fourteen equivalent ErEr8In4 cuboctahedra, edges with six equivalent InEr12 cuboctahedra, edges with twelve equivalent ErEr8In4 cuboctahedra, faces with four equivalent InEr12 cuboctahedra, and faces with sixteen equivalent ErEr8In4 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.36–3.50 Å. There are two shorter (3.36 Å) and two longer (3.43 Å) Er–In bond lengths. In is bonded to twelve equivalent Er atoms to form InEr12 cuboctahedra that share corners with six equivalent InEr12 cuboctahedra, corners with twelve equivalent ErEr8In4 cuboctahedra, edges with eighteen equivalent ErEr8In4 cuboctahedra, faces with eight equivalent InEr12 cuboctahedra, and faces with twelve equivalent ErEr8In4 cuboctahedra.

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Materials Data on DyEr by Materials Project

ErDy is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded to six equivalent Er and six equivalent Dy atoms to form ErDy6Er6 cuboctahedra that share corners with eighteen equivalent ErDy6Er6 cuboctahedra, edges with six equivalent ErDy6Er6 cuboctahedra, edges with twelve equivalent DyDy6Er6 cuboctahedra, faces with eight equivalent ErDy6Er6 cuboctahedra, and faces with twelve equivalent DyDy6Er6 cuboctahedra. All Er–Er bond lengths are 3.58 Å. All Er–Dy bond lengths are 3.51 Å. Dy is bonded to six equivalent Er and six equivalent Dy atoms to form DyDy6Er6 cuboctahedra that share corners with eighteen equivalent DyDy6Er6 cuboctahedra, edges with six equivalent DyDy6Er6 cuboctahedra, edges with twelve equivalent ErDy6Er6 cuboctahedra, faces with eight equivalent DyDy6Er6 cuboctahedra, and faces with twelve equivalent ErDy6Er6 cuboctahedra. All Dy–Dy bond lengths are 3.58 Å.

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Materials Data on ErCO4 by Materials Project

ErCO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to nine O atoms. There are a spread of Er–O bond distances ranging from 2.19–2.86 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Er atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Er and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Er and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Er and one C atom.

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Materials Data on ErGa2Cu3 by Materials Project

ErCu3Ga2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Er is bonded in a distorted hexagonal planar geometry to ten Cu and eight equivalent Ga atoms. There are a spread of Er–Cu bond distances ranging from 2.94–3.31 Å. All Er–Ga bond lengths are 3.28 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Er, four equivalent Cu, and four equivalent Ga atoms to form distorted CuEr4Ga4Cu4 cuboctahedra that share corners with eight equivalent CuEr4Ga4Cu4 cuboctahedra, corners with eight equivalent GaEr4Ga2Cu6 cuboctahedra, edges with two equivalent CuEr4Ga4Cu4 cuboctahedra, edges with eight equivalent GaEr4Ga2Cu6 cuboctahedra, faces with two equivalent CuEr4Ga4Cu4 cuboctahedra, and faces with eight equivalent GaEr4Ga2Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.52 Å. All Cu–Ga bond lengths are 2.55 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Er, two equivalent Cu, and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.55 Å. Ga is bonded to four equivalent Er, six Cu, and two equivalent Ga atoms to form distorted GaEr4Ga2Cu6 cuboctahedra that share corners with four equivalent CuEr4Ga4Cu4 cuboctahedra, corners with twelve equivalent GaEr4Ga2Cu6 cuboctahedra, edges with four equivalent CuEr4Ga4Cu4 cuboctahedra, edges with six equivalent GaEr4Ga2Cu6 cuboctahedra, faces with four equivalent CuEr4Ga4Cu4 cuboctahedra, and faces with six equivalent GaEr4Ga2Cu6 cuboctahedra. Both Ga–Ga bond lengths are 2.58 Å.

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Materials Data on Er3Np by Materials Project

NpEr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np is bonded to twelve equivalent Er atoms to form NpEr12 cuboctahedra that share corners with twelve equivalent NpEr12 cuboctahedra, edges with twenty-four equivalent ErEr8Np4 cuboctahedra, faces with six equivalent NpEr12 cuboctahedra, and faces with twelve equivalent ErEr8Np4 cuboctahedra. All Np–Er bond lengths are 3.50 Å. Er is bonded to four equivalent Np and eight equivalent Er atoms to form ErEr8Np4 cuboctahedra that share corners with twelve equivalent ErEr8Np4 cuboctahedra, edges with eight equivalent NpEr12 cuboctahedra, edges with sixteen equivalent ErEr8Np4 cuboctahedra, faces with four equivalent NpEr12 cuboctahedra, and faces with fourteen equivalent ErEr8Np4 cuboctahedra. All Er–Er bond lengths are 3.50 Å.

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Materials Data on Er2Fe17C3 by Materials Project

Er2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.09 Å) and three longer (3.31 Å) Er–Fe bond lengths. All Er–C bond lengths are 2.48 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with four equivalent FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, faces with four equivalent FeEr2Fe10 cuboctahedra, and faces with four equivalent CEr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.63 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.72 Å. The Fe–C bond length is 1.85 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–Fe bond length is 2.65 Å. The Fe–C bond length is 1.92 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. The Fe–Fe bond length is 2.41 Å. C is bonded to two equivalent Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with two equivalent FeEr2Fe10 cuboctahedra, corners with four equivalent CEr2Fe4 octahedra, and faces with four equivalent FeEr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

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Materials Data on CeEr3 by Materials Project

Er3Ce is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to eight equivalent 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 equivalent ErCe4Er8 cuboctahedra, faces with four equivalent CeEr12 cuboctahedra, and faces with fourteen equivalent ErCe4Er8 cuboctahedra. All Er–Er bond lengths are 3.51 Å. All Er–Ce bond lengths are 3.51 Å. Ce is bonded to twelve equivalent Er atoms to form CeEr12 cuboctahedra that share corners with twelve equivalent CeEr12 cuboctahedra, edges with twenty-four equivalent ErCe4Er8 cuboctahedra, faces with six equivalent CeEr12 cuboctahedra, and faces with twelve equivalent ErCe4Er8 cuboctahedra.

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Materials Data on ErFeNi4 by Materials Project

ErFeNi4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Ni atoms. All Er–Fe bond lengths are 2.82 Å. There are three shorter (2.82 Å) and twelve longer (3.13 Å) Er–Ni bond lengths. Fe is bonded to three equivalent Er and nine Ni atoms to form distorted FeEr3Ni9 cuboctahedra that share corners with twenty-one NiEr3Fe3Ni6 cuboctahedra, edges with six equivalent FeEr3Ni9 cuboctahedra, faces with two equivalent FeEr3Ni9 cuboctahedra, and faces with twenty-one NiEr3Fe3Ni6 cuboctahedra. There are six shorter (2.41 Å) and three longer (2.82 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Er, three equivalent Fe, and six equivalent Ni atoms to form distorted NiEr3Fe3Ni6 cuboctahedra that share corners with nine equivalent FeEr3Ni9 cuboctahedra, corners with twelve equivalent NiEr4Fe2Ni6 cuboctahedra, edges with six equivalent NiEr3Fe3Ni6 cuboctahedra, faces with three equivalent FeEr3Ni9 cuboctahedra, and faces with twenty NiEr3Fe3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.41 Å. In the second Ni site, Ni is bonded to four equivalent Er, two equivalent Fe, and six Ni atoms to form distorted NiEr4Fe2Ni6 cuboctahedra that share corners with four equivalent FeEr3Ni9 cuboctahedra, corners with twenty NiEr3Fe3Ni6 cuboctahedra, edges with ten equivalent NiEr4Fe2Ni6 cuboctahedra, faces with six equivalent FeEr3Ni9 cuboctahedra, and faces with sixteen NiEr3Fe3Ni6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Ni–Ni bond lengths.

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Materials Data on Er5B2(O2F3)3 by Materials Project

Er5B2(O2F3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of Er–O bond distances ranging from 2.33–2.56 Å. There are a spread of Er–F bond distances ranging from 2.20–2.41 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Er–O bond distances ranging from 2.31–2.41 Å. There are a spread of Er–F bond distances ranging from 2.22–2.50 Å. In the third Er3+ site, Er3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are two shorter (2.33 Å) and two longer (2.36 Å) Er–O bond lengths. There are a spread of Er–F bond distances ranging from 2.27–2.66 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Er3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Er3+ atoms.

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Materials Data on ErSiNi3 by Materials Project

ErNi3Si crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to twelve Ni and four equivalent Si atoms. There are a spread of Er–Ni bond distances ranging from 2.83–3.22 Å. All Er–Si bond lengths are 2.99 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Er, six Ni, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing NiEr4Si2Ni6 cuboctahedra. There are two shorter (2.43 Å) and four longer (2.68 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.28 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Er, four equivalent Ni, and one Si atom. The Ni–Si bond length is 2.24 Å. Si is bonded in a 9-coordinate geometry to four equivalent Er and five Ni atoms.

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Materials Data on CeEr by Materials Project

ErCe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded to six equivalent Er and six equivalent Ce atoms to form ErCe6Er6 cuboctahedra that share corners with eighteen equivalent ErCe6Er6 cuboctahedra, edges with six equivalent ErCe6Er6 cuboctahedra, edges with twelve equivalent CeCe6Er6 cuboctahedra, faces with eight equivalent ErCe6Er6 cuboctahedra, and faces with twelve equivalent CeCe6Er6 cuboctahedra. All Er–Er bond lengths are 3.50 Å. All Er–Ce bond lengths are 3.51 Å. Ce is bonded to six equivalent Er and six equivalent Ce atoms to form CeCe6Er6 cuboctahedra that share corners with eighteen equivalent CeCe6Er6 cuboctahedra, edges with six equivalent CeCe6Er6 cuboctahedra, edges with twelve equivalent ErCe6Er6 cuboctahedra, faces with eight equivalent CeCe6Er6 cuboctahedra, and faces with twelve equivalent ErCe6Er6 cuboctahedra. All Ce–Ce bond lengths are 3.50 Å.

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Materials Data on NdEr3 by Materials Project

Er3Nd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to eight equivalent Er and four equivalent Nd atoms to form ErNd4Er8 cuboctahedra that share corners with twelve equivalent ErNd4Er8 cuboctahedra, edges with eight equivalent NdEr12 cuboctahedra, edges with sixteen equivalent ErNd4Er8 cuboctahedra, faces with four equivalent NdEr12 cuboctahedra, and faces with fourteen equivalent ErNd4Er8 cuboctahedra. All Er–Er bond lengths are 3.55 Å. All Er–Nd bond lengths are 3.55 Å. Nd is bonded to twelve equivalent Er atoms to form NdEr12 cuboctahedra that share corners with twelve equivalent NdEr12 cuboctahedra, edges with twenty-four equivalent ErNd4Er8 cuboctahedra, faces with six equivalent NdEr12 cuboctahedra, and faces with twelve equivalent ErNd4Er8 cuboctahedra.

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Materials Data on Er2(Ga3Rh)3 by Materials Project

Er2(RhGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Er–Ga bond distances ranging from 3.01–3.14 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.57–2.65 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.56–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Rh, and six Ga atoms. There are four shorter (2.75 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Er, three Rh, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–2.95 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Er, three Rh, and five Ga atoms. All Ga–Ga bond lengths are 2.81 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Rh, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.

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