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DOE OSTI2020

Materials Data on CeGa3Cu by Materials Project

CeCuGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Ga atoms. All Ce–Cu bond lengths are 3.34 Å. There are eight shorter (3.24 Å) and four longer (3.34 Å) Ce–Ga bond lengths. Cu is bonded to four equivalent Ce and eight Ga atoms to form distorted CuCe4Ga8 cuboctahedra that share corners with four equivalent GaCe4Ga4Cu4 cuboctahedra, corners with twelve equivalent CuCe4Ga8 cuboctahedra, edges with two equivalent GaCe4Ga4Cu4 cuboctahedra, faces with four equivalent CuCe4Ga8 cuboctahedra, and faces with four equivalent GaCe4Ga4Cu4 cuboctahedra. There are four shorter (2.51 Å) and four longer (3.00 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce, two equivalent Cu, and three Ga atoms. There are one shorter (2.45 Å) and two longer (2.51 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Ce, four equivalent Cu, and four equivalent Ga atoms to form GaCe4Ga4Cu4 cuboctahedra that share corners with four equivalent CuCe4Ga8 cuboctahedra, corners with twelve equivalent GaCe4Ga4Cu4 cuboctahedra, edges with two equivalent CuCe4Ga8 cuboctahedra, faces with four equivalent CuCe4Ga8 cuboctahedra, and faces with four equivalent GaCe4Ga4Cu4 cuboctahedra.

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Materials Data on CeSi2Ag by Materials Project

CeAgSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to four equivalent Ag and ten Si atoms. There are two shorter (3.44 Å) and two longer (3.48 Å) Ce–Ag bond lengths. There are a spread of Ce–Si bond distances ranging from 3.07–3.20 Å. Ag is bonded to four equivalent Ce, four equivalent Ag, and four equivalent Si atoms to form a mixture of distorted corner and face-sharing AgCe4Si4Ag4 cuboctahedra. All Ag–Ag bond lengths are 2.97 Å. There are two shorter (2.59 Å) and two longer (2.64 Å) Ag–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce and three Si atoms. There are one shorter (2.32 Å) and two longer (2.38 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ce, four equivalent Ag, and one Si atom.

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Materials Data on Ce4Se3N2 by Materials Project

Ce4N2Se3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to two equivalent N3- and four equivalent Se2- atoms. Both Ce–N bond lengths are 2.31 Å. There are two shorter (3.02 Å) and two longer (3.07 Å) Ce–Se bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to two equivalent N3- and four Se2- atoms. Both Ce–N bond lengths are 2.30 Å. There are a spread of Ce–Se bond distances ranging from 2.95–3.18 Å. In the third Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Se2- atoms. There are one shorter (2.25 Å) and one longer (2.33 Å) Ce–N bond lengths. There are a spread of Ce–Se bond distances ranging from 3.13–3.36 Å. N3- is bonded to four Ce3+ atoms to form NCe4 tetrahedra that share corners with four equivalent SeCe6 octahedra, an edgeedge with one SeCe6 octahedra, and edges with two equivalent NCe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–64°. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Ce3+ atoms to form SeCe6 octahedra that share corners with eight equivalent NCe4 tetrahedra, edges with two equivalent NCe4 tetrahedra, and faces with two equivalent SeCe6 octahedra. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ce3+ atoms.

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Materials Data on Sr2Ce2YCoCu2O11 by Materials Project

Sr2Ce2YCoCu2O11 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.05 Å. Ce+3.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.56 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.39 Å) Y–O bond lengths. Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and corners with two equivalent CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.83–1.96 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one CoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.36 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Co4+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ce+3.50+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to two equivalent Ce+3.50+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing OCe2Y2 tetrahedra. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ce+3.50+, and two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ce+3.50+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing OCe2Y2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Co4+ atoms to form distorted corner-sharing OSr2Co2 tetrahedra.

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Materials Data on KCe3 by Materials Project

KCe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent Ce atoms to form KCe12 cuboctahedra that share corners with twelve equivalent KCe12 cuboctahedra, edges with twenty-four equivalent CeK4Ce8 cuboctahedra, faces with six equivalent KCe12 cuboctahedra, and faces with twelve equivalent CeK4Ce8 cuboctahedra. All K–Ce bond lengths are 3.61 Å. Ce is bonded to four equivalent K and eight equivalent Ce atoms to form CeK4Ce8 cuboctahedra that share corners with twelve equivalent CeK4Ce8 cuboctahedra, edges with eight equivalent KCe12 cuboctahedra, edges with sixteen equivalent CeK4Ce8 cuboctahedra, faces with four equivalent KCe12 cuboctahedra, and faces with fourteen equivalent CeK4Ce8 cuboctahedra. All Ce–Ce bond lengths are 3.61 Å.

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Materials Data on CeBi2Au by Materials Project

CeAuBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded to four equivalent Au and eight Bi atoms to form a mixture of edge, corner, and face-sharing CeBi8Au4 cuboctahedra. All Ce–Au bond lengths are 3.29 Å. There are four shorter (3.34 Å) and four longer (3.56 Å) Ce–Bi bond lengths. Au is bonded in a distorted body-centered cubic geometry to four equivalent Ce and four equivalent Bi atoms. All Au–Bi bond lengths are 3.06 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Au atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.33 Å.

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Materials Data on CeSi3Ir by Materials Project

CeIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to five equivalent Ir and twelve Si atoms. There are one shorter (3.35 Å) and four longer (3.37 Å) Ce–Ir bond lengths. There are eight shorter (3.10 Å) and four longer (3.39 Å) Ce–Si bond lengths. Ir is bonded in a 5-coordinate geometry to five equivalent Ce and five Si atoms. There are one shorter (2.37 Å) and four longer (2.38 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Ce, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.57 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Ce, two equivalent Ir, and two equivalent Si atoms.

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Materials Data on CeBeAl3 by Materials Project

BeCeAl3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Be is bonded in a 9-coordinate geometry to four equivalent Ce and five Al atoms. All Be–Ce bond lengths are 3.19 Å. There are one shorter (2.34 Å) and four longer (2.44 Å) Be–Al bond lengths. Ce is bonded in a 12-coordinate geometry to four equivalent Be and twelve Al atoms. There are a spread of Ce–Al bond distances ranging from 3.13–3.47 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Be, four equivalent Ce, and six Al atoms to form a mixture of distorted face, edge, and corner-sharing AlCe4Be2Al6 cuboctahedra. There are two shorter (2.68 Å) and four longer (2.94 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 1-coordinate geometry to one Be, four equivalent Ce, and four equivalent Al atoms.

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Materials Data on CeGa2Ni3 by Materials Project

CeNi3Ga2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to ten Ni and eight equivalent Ga atoms. There are a spread of Ce–Ni bond distances ranging from 2.84–3.31 Å. All Ce–Ga bond lengths are 3.24 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ce, four equivalent Ni, and four equivalent Ga atoms to form distorted NiCe4Ga4Ni4 cuboctahedra that share corners with eight equivalent NiCe4Ga4Ni4 cuboctahedra, corners with eight equivalent GaCe4Ga2Ni6 cuboctahedra, edges with two equivalent NiCe4Ga4Ni4 cuboctahedra, edges with eight equivalent GaCe4Ga2Ni6 cuboctahedra, faces with two equivalent NiCe4Ga4Ni4 cuboctahedra, and faces with eight equivalent GaCe4Ga2Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. All Ni–Ga bond lengths are 2.49 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce, five Ni, and four equivalent Ga atoms. There are one shorter (2.85 Å) and two longer (2.95 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.54 Å. Ga is bonded to four equivalent Ce, six Ni, and two equivalent Ga atoms to form GaCe4Ga2Ni6 cuboctahedra that share corners with four equivalent NiCe4Ga4Ni4 cuboctahedra, corners with twelve equivalent GaCe4Ga2Ni6 cuboctahedra, edges with four equivalent NiCe4Ga4Ni4 cuboctahedra, edges with six equivalent GaCe4Ga2Ni6 cuboctahedra, faces with four equivalent NiCe4Ga4Ni4 cuboctahedra, and faces with six equivalent GaCe4Ga2Ni6 cuboctahedra. Both Ga–Ga bond lengths are 2.59 Å.

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Materials Data on CeMg2 by Materials Project

CeMg2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to seven equivalent Mg and five equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.55 Å. There are a spread of Mg–Ce bond distances ranging from 3.38–3.54 Å. Ce is bonded to ten equivalent Mg and two equivalent Ce atoms to form a mixture of edge and face-sharing CeCe2Mg10 cuboctahedra. Both Ce–Ce bond lengths are 2.98 Å.

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Materials Data on CeAl3Pt by Materials Project

CePtAl3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Pt and twelve Al atoms. All Ce–Pt bond lengths are 3.47 Å. There are eight shorter (3.20 Å) and four longer (3.47 Å) Ce–Al bond lengths. Pt is bonded in a 4-coordinate geometry to four equivalent Ce and eight Al atoms. There are four shorter (2.56 Å) and four longer (2.93 Å) Pt–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted water-like geometry to four equivalent Ce, two equivalent Pt, and three Al atoms. There are one shorter (2.54 Å) and two longer (2.56 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four equivalent Ce, four equivalent Pt, and four equivalent Al atoms to form a mixture of distorted corner and face-sharing AlCe4Al4Pt4 cuboctahedra.

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Materials Data on CeCuSi2 by Materials Project

CeCuSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to four equivalent Cu and ten Si atoms. All Ce–Cu bond lengths are 3.18 Å. There are a spread of Ce–Si bond distances ranging from 3.12–3.20 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Ce and five Si atoms. There are a spread of Cu–Si bond distances ranging from 2.34–2.40 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce, one Cu, and two equivalent Si atoms. Both Si–Si bond lengths are 2.38 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Cu atoms.

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Materials Data on Ce3Mg by Materials Project

MgCe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Ce atoms to form MgCe12 cuboctahedra that share corners with twelve equivalent MgCe12 cuboctahedra, edges with twenty-four equivalent CeCe8Mg4 cuboctahedra, faces with six equivalent MgCe12 cuboctahedra, and faces with twelve equivalent CeCe8Mg4 cuboctahedra. All Mg–Ce bond lengths are 3.40 Å. Ce is bonded to four equivalent Mg and eight equivalent Ce atoms to form CeCe8Mg4 cuboctahedra that share corners with twelve equivalent CeCe8Mg4 cuboctahedra, edges with eight equivalent MgCe12 cuboctahedra, edges with sixteen equivalent CeCe8Mg4 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with fourteen equivalent CeCe8Mg4 cuboctahedra. All Ce–Ce bond lengths are 3.40 Å.

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Materials Data on CeCu9Sn4 by Materials Project

CeCu9Sn4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to sixteen Cu and eight equivalent Sn atoms. There are eight shorter (3.52 Å) and eight longer (3.85 Å) Ce–Cu bond lengths. All Ce–Sn bond lengths are 3.56 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ce, six Cu, and four equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.42–3.10 Å. There are two shorter (2.86 Å) and two longer (2.93 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to eight Cu and four equivalent Sn atoms. All Cu–Cu bond lengths are 2.48 Å. All Cu–Sn bond lengths are 2.60 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ce, eight Cu, and two equivalent Sn atoms. There are two shorter (2.52 Å) and one longer (2.67 Å) Cu–Cu bond lengths. Both Cu–Sn bond lengths are 2.71 Å. Sn is bonded in a 11-coordinate geometry to two equivalent Ce, seven Cu, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.88 Å.

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Materials Data on Ce3Ti by Materials Project

Ce3Ti is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to eight equivalent Ce and four equivalent Ti atoms to form distorted CeCe8Ti4 cuboctahedra that share corners with twelve equivalent CeCe8Ti4 cuboctahedra, edges with eight equivalent TiCe12 cuboctahedra, edges with sixteen equivalent CeCe8Ti4 cuboctahedra, faces with four equivalent TiCe12 cuboctahedra, and faces with fourteen equivalent CeCe8Ti4 cuboctahedra. All Ce–Ce bond lengths are 3.28 Å. All Ce–Ti bond lengths are 3.28 Å. Ti is bonded to twelve equivalent Ce atoms to form TiCe12 cuboctahedra that share corners with twelve equivalent TiCe12 cuboctahedra, edges with twenty-four equivalent CeCe8Ti4 cuboctahedra, faces with six equivalent TiCe12 cuboctahedra, and faces with twelve equivalent CeCe8Ti4 cuboctahedra.

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Materials Data on CeY(GaPd2)2 by Materials Project

CeY(Pd2Ga)2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to eight Pd and three equivalent Ga atoms. There are a spread of Ce–Pd bond distances ranging from 3.04–3.28 Å. There are a spread of Ce–Ga bond distances ranging from 3.05–3.12 Å. Y is bonded in a 11-coordinate geometry to eight Pd and three equivalent Ga atoms. There are a spread of Y–Pd bond distances ranging from 3.05–3.27 Å. There are a spread of Y–Ga bond distances ranging from 3.05–3.11 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Y, and three Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.55–2.65 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Y, and three Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.55–2.67 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Ce and six Pd atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Y and six Pd atoms.

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Materials Data on CeGeBi2 by Materials Project

CeGeBi2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded to four equivalent Ge and eight Bi atoms to form a mixture of corner, edge, and face-sharing CeGe4Bi8 cuboctahedra. All Ce–Ge bond lengths are 3.28 Å. There are four shorter (3.33 Å) and four longer (3.51 Å) Ce–Bi bond lengths. Ge is bonded in a rectangular see-saw-like geometry to four equivalent Ce atoms. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.28 Å. In the second Bi site, Bi is bonded in a distorted square co-planar geometry to four equivalent Ce atoms.

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Materials Data on Ce2Fe17H3 by Materials Project

Ce2Fe17H3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a distorted trigonal planar geometry to four Fe and three equivalent H atoms. There are one shorter (3.01 Å) and three longer (3.28 Å) Ce–Fe bond lengths. All Ce–H bond lengths are 2.49 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form FeCe2Fe10 cuboctahedra that share corners with four equivalent FeCe2Fe10 cuboctahedra, corners with two equivalent HCe2Fe4 octahedra, faces with four equivalent FeCe2Fe10 cuboctahedra, and faces with four equivalent HCe2Fe4 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–Fe bond distances ranging from 2.41–2.63 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one H atom. Both Fe–Fe bond lengths are 2.71 Å. The Fe–H bond length is 1.86 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one H atom. The Fe–Fe bond length is 2.66 Å. The Fe–H bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Ce and thirteen Fe atoms. The Fe–Fe bond length is 2.35 Å. H is bonded to two equivalent Ce and four Fe atoms to form HCe2Fe4 octahedra that share corners with two equivalent FeCe2Fe10 cuboctahedra, corners with four equivalent HCe2Fe4 octahedra, and faces with four equivalent FeCe2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

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