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DOE OSTI2020

Materials Data on CeMg by Materials Project

CeMg is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with eighteen equivalent MgCe6Mg6 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve equivalent CeCe6Mg6 cuboctahedra, faces with eight equivalent MgCe6Mg6 cuboctahedra, and faces with twelve equivalent CeCe6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. All Mg–Ce bond lengths are 3.49 Å. Ce is bonded to six equivalent Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with eighteen equivalent CeCe6Mg6 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve equivalent MgCe6Mg6 cuboctahedra, faces with eight equivalent CeCe6Mg6 cuboctahedra, and faces with twelve equivalent MgCe6Mg6 cuboctahedra. All Ce–Ce bond lengths are 3.11 Å.

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Materials Data on CeCdPd by Materials Project

CePdCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to five Pd and six equivalent Cd atoms. There are four shorter (3.08 Å) and one longer (3.15 Å) Ce–Pd bond lengths. There are two shorter (3.29 Å) and four longer (3.41 Å) Ce–Cd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Cd atoms. All Pd–Cd bond lengths are 2.79 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Cd atoms. All Pd–Cd bond lengths are 2.93 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Ce and four Pd atoms.

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Materials Data on CeAlCo4 by Materials Project

CeCo4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Al atoms. There are three shorter (2.94 Å) and twelve longer (3.20 Å) Ce–Co bond lengths. All Ce–Al bond lengths are 2.94 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Ce, six equivalent Co, and three equivalent Al atoms to form CoCe3Al3Co6 cuboctahedra that share corners with nine equivalent AlCe3Co9 cuboctahedra, corners with twelve equivalent CoCe4Al2Co6 cuboctahedra, edges with six equivalent CoCe3Al3Co6 cuboctahedra, faces with three equivalent AlCe3Co9 cuboctahedra, and faces with twenty CoCe3Al3Co6 cuboctahedra. All Co–Co bond lengths are 2.41 Å. All Co–Al bond lengths are 2.94 Å. In the second Co site, Co is bonded to four equivalent Ce, six Co, and two equivalent Al atoms to form distorted CoCe4Al2Co6 cuboctahedra that share corners with four equivalent AlCe3Co9 cuboctahedra, corners with twenty CoCe3Al3Co6 cuboctahedra, edges with ten equivalent CoCe4Al2Co6 cuboctahedra, faces with six equivalent AlCe3Co9 cuboctahedra, and faces with sixteen CoCe3Al3Co6 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.60 Å) Co–Co bond lengths. Both Co–Al bond lengths are 2.44 Å. Al is bonded to three equivalent Ce and nine Co atoms to form distorted AlCe3Co9 cuboctahedra that share corners with twenty-one CoCe3Al3Co6 cuboctahedra, edges with six equivalent AlCe3Co9 cuboctahedra, faces with two equivalent AlCe3Co9 cuboctahedra, and faces with twenty-one CoCe3Al3Co6 cuboctahedra.

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Materials Data on CeAl3Pd by Materials Project

CePdAl3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Pd and twelve Al atoms. All Ce–Pd bond lengths are 3.46 Å. There are eight shorter (3.22 Å) and four longer (3.46 Å) Ce–Al bond lengths. Pd is bonded to four equivalent Ce and eight Al atoms to form distorted PdCe4Al8 tetrahedra that share corners with four equivalent AlCe4Al4Pd4 cuboctahedra, corners with twelve equivalent PdCe4Al8 tetrahedra, edges with two equivalent AlCe4Al4Pd4 cuboctahedra, faces with four equivalent AlCe4Al4Pd4 cuboctahedra, and faces with four equivalent PdCe4Al8 tetrahedra. There are four shorter (2.57 Å) and four longer (2.96 Å) Pd–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to four equivalent Ce, two equivalent Pd, and three Al atoms. There are one shorter (2.54 Å) and two longer (2.57 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four equivalent Ce, four equivalent Pd, and four equivalent Al atoms to form AlCe4Al4Pd4 cuboctahedra that share corners with twelve equivalent AlCe4Al4Pd4 cuboctahedra, corners with four equivalent PdCe4Al8 tetrahedra, edges with two equivalent PdCe4Al8 tetrahedra, faces with four equivalent AlCe4Al4Pd4 cuboctahedra, and faces with four equivalent PdCe4Al8 tetrahedra.

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Materials Data on Ce3AsS3 by Materials Project

Ce3AsS3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to two equivalent As3- and six S2- atoms to form a mixture of distorted corner, edge, and face-sharing CeAs2S6 hexagonal bipyramids. There are one shorter (2.95 Å) and one longer (3.05 Å) Ce–As bond lengths. There are a spread of Ce–S bond distances ranging from 2.86–3.06 Å. In the second Ce3+ site, Ce3+ is bonded to two equivalent As3- and six S2- atoms to form a mixture of distorted corner, edge, and face-sharing CeAs2S6 hexagonal bipyramids. There are one shorter (2.93 Å) and one longer (2.95 Å) Ce–As bond lengths. There are a spread of Ce–S bond distances ranging from 2.86–3.08 Å. In the third Ce3+ site, Ce3+ is bonded to two equivalent As3- and six S2- atoms to form a mixture of distorted corner, edge, and face-sharing CeAs2S6 hexagonal bipyramids. Both Ce–As bond lengths are 3.04 Å. There are a spread of Ce–S bond distances ranging from 2.87–3.05 Å. As3- is bonded to six Ce3+ atoms to form distorted AsCe6 octahedra that share corners with two equivalent AsCe6 octahedra, corners with thirteen SCe6 octahedra, edges with two equivalent AsCe6 octahedra, edges with four SCe6 octahedra, and faces with five SCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Ce3+ atoms to form distorted SCe6 octahedra that share corners with three equivalent AsCe6 octahedra, corners with twelve SCe6 octahedra, edges with six SCe6 octahedra, faces with two SCe6 octahedra, and faces with three equivalent AsCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the second S2- site, S2- is bonded to six Ce3+ atoms to form distorted SCe6 octahedra that share corners with five equivalent AsCe6 octahedra, corners with ten SCe6 octahedra, edges with two equivalent AsCe6 octahedra, edges with four SCe6 octahedra, a faceface with one AsCe6 octahedra, and faces with four SCe6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the third S2- site, S2- is bonded to six Ce3+ atoms to form distorted SCe6 octahedra that share corners with five equivalent AsCe6 octahedra, corners with ten SCe6 octahedra, edges with two equivalent AsCe6 octahedra, edges with four SCe6 octahedra, a faceface with one AsCe6 octahedra, and faces with four SCe6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°.

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Materials Data on Ce2(Ga3Ru)3 by Materials Project

Ce2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.08–3.14 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.60–2.64 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are two shorter (2.61 Å) and six longer (2.63 Å) Ru–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, two equivalent Ru, and six Ga atoms. All Ga–Ga bond lengths are 2.78 Å. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Ce, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.79–2.97 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, three Ru, and five Ga atoms. There are one shorter (2.73 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.77 Å.

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Materials Data on LiCe3 by Materials Project

LiCe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent Ce atoms to form LiCe12 cuboctahedra that share corners with twelve equivalent LiCe12 cuboctahedra, edges with twenty-four equivalent CeLi4Ce8 cuboctahedra, faces with six equivalent LiCe12 cuboctahedra, and faces with twelve equivalent CeLi4Ce8 cuboctahedra. All Li–Ce bond lengths are 3.35 Å. Ce is bonded to four equivalent Li and eight equivalent Ce atoms to form CeLi4Ce8 cuboctahedra that share corners with twelve equivalent CeLi4Ce8 cuboctahedra, edges with eight equivalent LiCe12 cuboctahedra, edges with sixteen equivalent CeLi4Ce8 cuboctahedra, faces with four equivalent LiCe12 cuboctahedra, and faces with fourteen equivalent CeLi4Ce8 cuboctahedra. All Ce–Ce bond lengths are 3.35 Å.

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Materials Data on NaCe3 by Materials Project

NaCe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent Ce atoms to form NaCe12 cuboctahedra that share corners with twelve equivalent NaCe12 cuboctahedra, edges with twenty-four equivalent CeNa4Ce8 cuboctahedra, faces with six equivalent NaCe12 cuboctahedra, and faces with twelve equivalent CeNa4Ce8 cuboctahedra. All Na–Ce bond lengths are 3.49 Å. Ce is bonded to four equivalent Na and eight equivalent Ce atoms to form CeNa4Ce8 cuboctahedra that share corners with twelve equivalent CeNa4Ce8 cuboctahedra, edges with eight equivalent NaCe12 cuboctahedra, edges with sixteen equivalent CeNa4Ce8 cuboctahedra, faces with four equivalent NaCe12 cuboctahedra, and faces with fourteen equivalent CeNa4Ce8 cuboctahedra. All Ce–Ce bond lengths are 3.49 Å.

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Materials Data on CeAl3Cu by Materials Project

CeCuAl3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Cu and twelve Al atoms. All Ce–Cu bond lengths are 3.41 Å. There are eight shorter (3.24 Å) and four longer (3.41 Å) Ce–Al bond lengths. Cu is bonded to four equivalent Ce and eight Al atoms to form distorted CuCe4Al8 tetrahedra that share corners with four equivalent AlCe4Al4Cu4 cuboctahedra, corners with twelve equivalent CuCe4Al8 tetrahedra, edges with two equivalent AlCe4Al4Cu4 cuboctahedra, faces with four equivalent AlCe4Al4Cu4 cuboctahedra, and faces with four equivalent CuCe4Al8 tetrahedra. There are four shorter (2.54 Å) and four longer (2.99 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to four equivalent Ce, two equivalent Cu, and three Al atoms. There are one shorter (2.52 Å) and two longer (2.54 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four equivalent Ce, four equivalent Cu, and four equivalent Al atoms to form AlCe4Al4Cu4 cuboctahedra that share corners with twelve equivalent AlCe4Al4Cu4 cuboctahedra, corners with four equivalent CuCe4Al8 tetrahedra, edges with two equivalent CuCe4Al8 tetrahedra, faces with four equivalent AlCe4Al4Cu4 cuboctahedra, and faces with four equivalent CuCe4Al8 tetrahedra.

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Materials Data on CeAlCo4 by Materials Project

CeCo4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 2-coordinate geometry to fourteen Co and four equivalent Al atoms. There are a spread of Ce–Co bond distances ranging from 2.62–3.19 Å. All Ce–Al bond lengths are 3.21 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 1-coordinate geometry to three equivalent Ce, six Co, and two equivalent Al atoms. There are four shorter (2.43 Å) and two longer (2.68 Å) Co–Co bond lengths. Both Co–Al bond lengths are 2.60 Å. In the second Co site, Co is bonded to four equivalent Ce, six Co, and two equivalent Al atoms to form distorted CoCe4Al2Co6 cuboctahedra that share corners with four equivalent AlCe4Co8 cuboctahedra, corners with twelve equivalent CoCe4Al2Co6 cuboctahedra, edges with four equivalent AlCe4Co8 cuboctahedra, edges with six equivalent CoCe4Al2Co6 cuboctahedra, faces with four equivalent AlCe4Co8 cuboctahedra, and faces with six equivalent CoCe4Al2Co6 cuboctahedra. Both Co–Co bond lengths are 2.49 Å. Both Co–Al bond lengths are 2.46 Å. Al is bonded to four equivalent Ce and eight Co atoms to form distorted AlCe4Co8 cuboctahedra that share corners with eight equivalent CoCe4Al2Co6 cuboctahedra, corners with eight equivalent AlCe4Co8 cuboctahedra, edges with two equivalent AlCe4Co8 cuboctahedra, edges with eight equivalent CoCe4Al2Co6 cuboctahedra, faces with two equivalent AlCe4Co8 cuboctahedra, and faces with eight equivalent CoCe4Al2Co6 cuboctahedra.

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Materials Data on Ce3Tm by Materials Project

TmCe3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Ce atoms to form TmCe12 cuboctahedra that share corners with six equivalent TmCe12 cuboctahedra, corners with twelve equivalent CeCe8Tm4 cuboctahedra, edges with eighteen equivalent CeCe8Tm4 cuboctahedra, faces with eight equivalent TmCe12 cuboctahedra, and faces with twelve equivalent CeCe8Tm4 cuboctahedra. There are six shorter (3.48 Å) and six longer (3.49 Å) Tm–Ce bond lengths. Ce is bonded to four equivalent Tm and eight equivalent Ce atoms to form CeCe8Tm4 cuboctahedra that share corners with four equivalent TmCe12 cuboctahedra, corners with fourteen equivalent CeCe8Tm4 cuboctahedra, edges with six equivalent TmCe12 cuboctahedra, edges with twelve equivalent CeCe8Tm4 cuboctahedra, faces with four equivalent TmCe12 cuboctahedra, and faces with sixteen equivalent CeCe8Tm4 cuboctahedra. There are two shorter (3.48 Å) and six longer (3.49 Å) Ce–Ce bond lengths.

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Materials Data on Ce3Sc by Materials Project

Ce3Sc is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded to eight equivalent Ce and four equivalent Sc atoms to form distorted CeCe8Sc4 cuboctahedra that share corners with four equivalent ScCe12 cuboctahedra, corners with fourteen equivalent CeCe8Sc4 cuboctahedra, edges with six equivalent ScCe12 cuboctahedra, edges with twelve equivalent CeCe8Sc4 cuboctahedra, faces with four equivalent ScCe12 cuboctahedra, and faces with sixteen equivalent CeCe8Sc4 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.29–3.53 Å. There are two shorter (3.38 Å) and two longer (3.41 Å) Ce–Sc bond lengths. Sc is bonded to twelve equivalent Ce atoms to form ScCe12 cuboctahedra that share corners with six equivalent ScCe12 cuboctahedra, corners with twelve equivalent CeCe8Sc4 cuboctahedra, edges with eighteen equivalent CeCe8Sc4 cuboctahedra, faces with eight equivalent ScCe12 cuboctahedra, and faces with twelve equivalent CeCe8Sc4 cuboctahedra.

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Materials Data on Ce2Ga2Co15 by Materials Project

Ce2Co15Ga2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to fifteen Co and one Ga atom. There are a spread of Ce–Co bond distances ranging from 2.91–3.19 Å. The Ce–Ga bond length is 3.04 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to eight Co and two equivalent Ga atoms to form distorted CoGa2Co8 cuboctahedra that share corners with fourteen CoGa2Co8 cuboctahedra, edges with six CoGa2Co8 cuboctahedra, and faces with four equivalent CoCe3GaCo8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.44 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.54 Å. In the second Co site, Co is bonded in a distorted q6 geometry to two equivalent Ce, eight Co, and two equivalent Ga atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.59 Å. Both Co–Ga bond lengths are 2.76 Å. In the third Co site, Co is bonded to three equivalent Ce, eight Co, and one Ga atom to form a mixture of edge, face, and corner-sharing CoCe3GaCo8 cuboctahedra. Both Co–Co bond lengths are 2.47 Å. The Co–Ga bond length is 2.61 Å. Ga is bonded in a 7-coordinate geometry to one Ce, twelve Co, and one Ga atom. The Ga–Ga bond length is 2.60 Å.

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Materials Data on Ce3AlCdS7 by Materials Project

Ce3CdAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are six inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.35 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.34 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.35 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.35 Å. In the fifth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.35 Å. In the sixth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.35 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six S2- atoms to form face-sharing CdS6 octahedra. There are three shorter (2.69 Å) and three longer (2.77 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded to six S2- atoms to form face-sharing CdS6 octahedra. There are three shorter (2.69 Å) and three longer (2.77 Å) Cd–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.24 Å) and three longer (2.27 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.24 Å) and three longer (2.27 Å) Al–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Ce3+ and two Cd2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Ce3+ and two Cd2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Ce3+ and two Cd2+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Ce3+ and two Cd2+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Ce3+ and two Cd2+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four Ce3+ and two Cd2+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the thirteenth S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ce3+ and one Al3+ atom. In the fourteenth S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ce3+ and one Al3+ atom.

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Materials Data on LaCeCo10 by Materials Project

CeLaCo10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.74–3.17 Å. La is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of La–Co bond distances ranging from 2.90–3.19 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one Ce, two equivalent La, and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.83 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, one La, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.41–2.67 Å. In the third Co site, Co is bonded to four equivalent Ce and eight Co atoms to form CoCe4Co8 cuboctahedra that share corners with sixteen CoLa2Ce2Co8 cuboctahedra, edges with ten CoLa2Ce2Co8 cuboctahedra, and faces with ten CoCe4Co8 cuboctahedra. All Co–Co bond lengths are 2.45 Å. In the fourth Co site, Co is bonded to four equivalent La and eight Co atoms to form CoLa4Co8 cuboctahedra that share corners with sixteen CoLa2Ce2Co8 cuboctahedra, edges with ten CoLa2Ce2Co8 cuboctahedra, and faces with ten CoLa4Co8 cuboctahedra. All Co–Co bond lengths are 2.49 Å. In the fifth Co site, Co is bonded to two equivalent Ce, two equivalent La, and eight Co atoms to form CoLa2Ce2Co8 cuboctahedra that share corners with sixteen CoCe4Co8 cuboctahedra, edges with ten CoLa2Ce2Co8 cuboctahedra, and faces with ten CoCe4Co8 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.47 Å) Co–Co bond lengths.

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Materials Data on Tb3Ce by Materials Project

Tb3Ce is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Tb atoms to form TbTb12 cuboctahedra that share corners with six equivalent TbTb12 cuboctahedra, corners with twelve equivalent CeTb6Ce6 cuboctahedra, edges with eighteen TbTb12 cuboctahedra, faces with two equivalent CeTb6Ce6 cuboctahedra, and faces with eighteen TbTb12 cuboctahedra. There are six shorter (3.55 Å) and six longer (3.56 Å) Tb–Tb bond lengths. In the second Tb site, Tb is bonded to nine Tb and three equivalent Ce atoms to form TbTb9Ce3 cuboctahedra that share corners with eighteen equivalent TbTb9Ce3 cuboctahedra, edges with six equivalent CeTb6Ce6 cuboctahedra, edges with twelve TbTb12 cuboctahedra, faces with six equivalent CeTb6Ce6 cuboctahedra, and faces with fourteen TbTb12 cuboctahedra. All Tb–Tb bond lengths are 3.56 Å. All Tb–Ce bond lengths are 3.55 Å. Ce is bonded to six equivalent Tb and six equivalent Ce atoms to form CeTb6Ce6 cuboctahedra that share corners with six equivalent CeTb6Ce6 cuboctahedra, corners with twelve equivalent TbTb12 cuboctahedra, edges with six equivalent CeTb6Ce6 cuboctahedra, edges with twelve equivalent TbTb9Ce3 cuboctahedra, faces with six equivalent CeTb6Ce6 cuboctahedra, and faces with fourteen TbTb12 cuboctahedra. All Ce–Ce bond lengths are 3.56 Å.

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DOE OSTI2020

Materials Data on CeY4S7 by Materials Project

CeY4S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ce is bonded to six S atoms to form CeS6 octahedra that share corners with three YS6 octahedra, corners with six YS7 pentagonal bipyramids, edges with two equivalent CeS6 octahedra, edges with three equivalent YS6 octahedra, and an edgeedge with one YS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–58°. There are a spread of Ce–S bond distances ranging from 2.76–2.92 Å. There are four inequivalent Y sites. In the first Y site, Y is bonded to seven S atoms to form distorted YS7 pentagonal bipyramids that share corners with four equivalent CeS6 octahedra, corners with four YS6 octahedra, an edgeedge with one CeS6 octahedra, edges with three equivalent YS6 octahedra, edges with two equivalent YS7 pentagonal bipyramids, and faces with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–65°. There are a spread of Y–S bond distances ranging from 2.75–2.98 Å. In the second Y site, Y is bonded to seven S atoms to form distorted YS7 pentagonal bipyramids that share corners with two equivalent CeS6 octahedra, corners with six YS6 octahedra, edges with four YS6 octahedra, edges with two equivalent YS7 pentagonal bipyramids, and faces with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Y–S bond distances ranging from 2.76–2.99 Å. In the third Y site, Y is bonded to six S atoms to form YS6 octahedra that share a cornercorner with one YS6 octahedra, corners with two equivalent CeS6 octahedra, corners with six YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, edges with three equivalent CeS6 octahedra, and an edgeedge with one YS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–58°. There are a spread of Y–S bond distances ranging from 2.68–2.86 Å. In the fourth Y site, Y is bonded to six S atoms to form YS6 octahedra that share a cornercorner with one CeS6 octahedra, a cornercorner with one YS6 octahedra, corners with four YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, and edges with six YS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Y–S bond distances ranging from 2.69–2.77 Å. There are seven inequivalent S sites. In the first S site, S is bonded to one Ce and three Y atoms to form SCeY3 tetrahedra that share corners with three SCeY3 tetrahedra, corners with nine SCeY4 trigonal bipyramids, and edges with four SCe2Y3 trigonal bipyramids. In the second S site, S is bonded to four Y atoms to form distorted SY4 tetrahedra that share corners with three SCeY3 tetrahedra, corners with nine SCeY4 trigonal bipyramids, and edges with four SCeY4 trigonal bipyramids. In the third S site, S is bonded to one Ce and four Y atoms to form SCeY4 trigonal bipyramids that share corners with five SCeY3 tetrahedra, corners with four SY5 trigonal bipyramids, an edgeedge with one SY4 tetrahedra, and edges with five SCeY4 trigonal bipyramids. In the fourth S site, S is bonded to two equivalent Ce and three Y atoms to form SCe2Y3 trigonal bipyramids that share corners with five SCeY3 tetrahedra, corners with four SY5 trigonal bipyramids, an edgeedge with one SCeY3 tetrahedra, and edges with five SCeY4 trigonal bipyramids. In the fifth S site, S is bonded to five Y atoms to form distorted SY5 trigonal bipyramids that share corners with four equivalent SCeY3 tetrahedra, corners with six SCeY4 trigonal bipyramids, edges with three SCeY3 tetrahedra, and edges with six SCe2Y3 trigonal bipyramids. In the sixth S site, S is bonded to five Y atoms to form distorted SY5 trigonal bipyramids that share corners with four equivalent SY4 tetrahedra, corners with six SCeY4 trigonal bipyramids, edges with three SCeY3 tetrahedra, and edges with six SCeY4 trigonal bipyramids. In the seventh S site, S is bonded in a square co-planar geometry to two equivalent Ce and two equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCe2Mn3O9 by Materials Project

Ce2LaMn3O9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce+3.50+ is bonded to twelve O2- atoms to form CeO12 cuboctahedra that share corners with five equivalent LaO12 cuboctahedra, corners with seven equivalent CeO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent CeO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.74–2.79 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten equivalent CeO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent CeO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.80 Å. There are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with four equivalent CeO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.96 Å) and two longer (1.97 Å) Mn–O bond length. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six equivalent CeO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Mn–O bond lengths are 1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ce+3.50+, two equivalent La3+, and two Mn+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ce+3.50+ and two equivalent Mn+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ce+3.50+, one La3+, and two equivalent Mn+2.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ce+3.50+, two equivalent La3+, and two equivalent Mn+2.67+ atoms.

36 MATERIALS SCIENCE↗