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DOE OSTI2020

Materials Data on CeCu5Ag by Materials Project

CeAgCu5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to four equivalent Ag and fifteen Cu atoms. There are a spread of Ce–Ag bond distances ranging from 3.22–3.39 Å. There are a spread of Ce–Cu bond distances ranging from 2.92–3.31 Å. Ag is bonded in a 1-coordinate geometry to four equivalent Ce and ten Cu atoms. There are a spread of Ag–Cu bond distances ranging from 2.63–3.02 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ce, two equivalent Ag, and seven Cu atoms to form a mixture of corner, edge, and face-sharing CuCe3Cu7Ag2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.50–2.60 Å. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Ce, three equivalent Ag, and five Cu atoms. There are two shorter (2.50 Å) and one longer (3.06 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, one Ag, and six Cu atoms. There are two shorter (2.46 Å) and two longer (2.53 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded to three equivalent Ce, two equivalent Ag, and seven Cu atoms to form a mixture of corner, edge, and face-sharing CuCe3Cu7Ag2 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.54 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on CeMg3 by Materials Project

Mg3Ce crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and four equivalent Ce atoms. There are two shorter (3.18 Å) and four longer (3.37 Å) Mg–Mg bond lengths. There are two shorter (3.38 Å) and two longer (3.42 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and three equivalent Ce atoms. There are two shorter (3.18 Å) and four longer (3.40 Å) Mg–Mg bond lengths. There are one shorter (3.46 Å) and two longer (3.48 Å) Mg–Ce bond lengths. Ce is bonded to ten Mg and two equivalent Ce atoms to form a mixture of face, edge, and corner-sharing CeCe2Mg10 cuboctahedra. Both Ce–Ce bond lengths are 3.18 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Ce2Fe(SeO)2 by Materials Project

Ce2O2FeSe2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are two shorter (3.20 Å) and two longer (3.43 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.32–2.41 Å. In the second Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are two shorter (3.19 Å) and two longer (3.38 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.36–2.45 Å. In the third Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Ce–Se bond distances ranging from 3.15–3.25 Å. There are one shorter (2.33 Å) and two longer (2.37 Å) Ce–O bond lengths. In the fourth Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Ce–Se bond distances ranging from 3.07–3.33 Å. There are one shorter (2.34 Å) and two longer (2.36 Å) Ce–O bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a distorted linear geometry to four Se2- and two O2- atoms. There are two shorter (2.87 Å) and two longer (2.88 Å) Fe–Se bond lengths. Both Fe–O bond lengths are 1.99 Å. In the second Fe2+ site, Fe2+ is bonded to four Se2- atoms to form distorted corner-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.55–2.63 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to six Ce3+ and one Fe2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ce3+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two Ce3+ and four Fe2+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ce3+ and three Fe2+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to three Ce3+ and one Fe2+ atom to form a mixture of edge and corner-sharing OCe3Fe tetrahedra. In the fourth O2- site, O2- is bonded to three Ce3+ and one Fe2+ atom to form a mixture of edge and corner-sharing OCe3Fe tetrahedra.

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Materials Data on CeSe2 by Materials Project

CeSe2 is Low Tridymite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.70 Å) and two longer (2.71 Å) Ce–Se bond lengths. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.69 Å) and three longer (2.70 Å) Ce–Se bond lengths. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.70 Å) and one longer (2.71 Å) Ce–Se bond lengths. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.71 Å) Ce–Se bond lengths. In the fifth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.71 Å) Ce–Se bond lengths. In the sixth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.70 Å) and one longer (2.71 Å) Ce–Se bond lengths. In the seventh Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.71 Å) Ce–Se bond lengths. In the eighth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.70–2.72 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the ninth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the tenth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the eleventh Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the twelfth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the thirteenth Se2- site, Se2- is bonded in a linear geometry to two Ce4+ atoms. In the fourteenth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fifteenth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the sixteenth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms.

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Materials Data on CeMg2 by Materials Project

CeMg2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five equivalent Ce atoms to form MgCe5Mg7 cuboctahedra that share corners with six equivalent MgCe5Mg7 cuboctahedra, corners with six equivalent CeCe3Mg9 cuboctahedra, edges with five equivalent CeCe3Mg9 cuboctahedra, edges with six equivalent MgCe5Mg7 cuboctahedra, faces with five equivalent MgCe5Mg7 cuboctahedra, and faces with eight equivalent CeCe3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. There are a spread of Mg–Ce bond distances ranging from 3.40–3.66 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to seven Mg and four equivalent Ce atoms. There are two shorter (3.18 Å) and two longer (3.25 Å) Mg–Mg bond lengths. There are two shorter (3.44 Å) and two longer (3.47 Å) Mg–Ce bond lengths. Ce is bonded to nine Mg and three equivalent Ce atoms to form distorted CeCe3Mg9 cuboctahedra that share corners with six equivalent MgCe5Mg7 cuboctahedra, corners with six equivalent CeCe3Mg9 cuboctahedra, edges with four equivalent CeCe3Mg9 cuboctahedra, edges with five equivalent MgCe5Mg7 cuboctahedra, faces with six equivalent CeCe3Mg9 cuboctahedra, and faces with eight equivalent MgCe5Mg7 cuboctahedra. There are one shorter (2.71 Å) and two longer (3.18 Å) Ce–Ce bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on Ce2AlFe3 by Materials Project

Ce2Fe3Al is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Ce, nine equivalent Fe, and three equivalent Al atoms. There are one shorter (2.94 Å) and three longer (3.27 Å) Ce–Ce bond lengths. There are six shorter (3.02 Å) and three longer (3.08 Å) Ce–Fe bond lengths. All Ce–Al bond lengths are 3.10 Å. Fe is bonded to six equivalent Ce, four equivalent Fe, and two equivalent Al atoms to form FeCe6Al2Fe4 cuboctahedra that share corners with four equivalent AlCe6Fe6 cuboctahedra, corners with fourteen equivalent FeCe6Al2Fe4 cuboctahedra, edges with six equivalent FeCe6Al2Fe4 cuboctahedra, faces with six equivalent AlCe6Fe6 cuboctahedra, and faces with twelve equivalent FeCe6Al2Fe4 cuboctahedra. All Fe–Fe bond lengths are 2.63 Å. Both Fe–Al bond lengths are 2.57 Å. Al is bonded to six equivalent Ce and six equivalent Fe atoms to form AlCe6Fe6 cuboctahedra that share corners with six equivalent AlCe6Fe6 cuboctahedra, corners with twelve equivalent FeCe6Al2Fe4 cuboctahedra, edges with six equivalent AlCe6Fe6 cuboctahedra, and faces with eighteen equivalent FeCe6Al2Fe4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on CeMnIn by Materials Project

CeMnIn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ce is bonded to two equivalent Ce, six equivalent Mn, and six equivalent In atoms to form a mixture of distorted face, edge, and corner-sharing CeCe2Mn6In6 cuboctahedra. Both Ce–Ce bond lengths are 3.33 Å. There are four shorter (3.29 Å) and two longer (3.30 Å) Ce–Mn bond lengths. There are two shorter (3.29 Å) and four longer (3.30 Å) Ce–In bond lengths. Mn is bonded in a 3-coordinate geometry to six equivalent Ce, two equivalent Mn, and three equivalent In atoms. Both Mn–Mn bond lengths are 3.33 Å. All Mn–In bond lengths are 2.84 Å. In is bonded in a 3-coordinate geometry to six equivalent Ce, three equivalent Mn, and two equivalent In atoms. Both In–In bond lengths are 3.33 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Ce3(Al3Os)4 by Materials Project

Ce3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to four equivalent Os and eleven Al atoms. All Ce–Os bond lengths are 3.39 Å. There are a spread of Ce–Al bond distances ranging from 2.98–3.24 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.39 Å) and six longer (2.61 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Ce and eight Al atoms. There are a spread of Os–Al bond distances ranging from 2.57–2.71 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ce and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce and two equivalent Os atoms. In the fourth Al site, Al is bonded to three equivalent Ce and two equivalent Os atoms to form distorted corner-sharing AlCe3Os2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Ce2(TlSn)3 by Materials Project

Ce2(TlSn)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ce is bonded to six Tl and six Sn atoms to form CeTl6Sn6 cuboctahedra that share corners with twelve equivalent CeTl6Sn6 cuboctahedra, edges with twelve TlCe4Tl4Sn4 cuboctahedra, faces with six equivalent CeTl6Sn6 cuboctahedra, and faces with six TlCe4Tl4Sn4 cuboctahedra. There are a spread of Ce–Tl bond distances ranging from 3.35–3.50 Å. There are two shorter (3.31 Å) and four longer (3.38 Å) Ce–Sn bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Ce, four equivalent Tl, and four equivalent Sn atoms to form TlCe4Tl4Sn4 cuboctahedra that share corners with four equivalent TlCe4Tl4Sn4 cuboctahedra, edges with eight equivalent CeTl6Sn6 cuboctahedra, edges with eight equivalent TlCe4Sn8 cuboctahedra, faces with four equivalent CeTl6Sn6 cuboctahedra, and faces with eight TlCe4Tl4Sn4 cuboctahedra. All Tl–Tl bond lengths are 3.37 Å. All Tl–Sn bond lengths are 3.45 Å. In the second Tl site, Tl is bonded to four equivalent Ce and eight Sn atoms to form TlCe4Sn8 cuboctahedra that share corners with twelve TlCe4Sn8 cuboctahedra, edges with eight equivalent CeTl6Sn6 cuboctahedra, edges with eight equivalent TlCe4Tl4Sn4 cuboctahedra, faces with four equivalent CeTl6Sn6 cuboctahedra, and faces with six TlCe4Sn8 cuboctahedra. There are four shorter (3.36 Å) and four longer (3.37 Å) Tl–Sn bond lengths. In the third Tl site, Tl is bonded to four equivalent Ce, four equivalent Tl, and four equivalent Sn atoms to form TlCe4Tl4Sn4 cuboctahedra that share corners with twelve TlCe4Sn8 cuboctahedra, edges with eight equivalent CeTl6Sn6 cuboctahedra, faces with four equivalent CeTl6Sn6 cuboctahedra, and faces with ten TlCe4Tl4Sn4 cuboctahedra. All Tl–Sn bond lengths are 3.41 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ce, six Tl, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.40 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ce, four equivalent Tl, and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ce2FeRu3 by Materials Project

Ce2Ru3Fe crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Ce, nine equivalent Ru, and three equivalent Fe atoms. There are one shorter (3.05 Å) and three longer (3.30 Å) Ce–Ce bond lengths. There are three shorter (2.91 Å) and six longer (3.14 Å) Ce–Ru bond lengths. All Ce–Fe bond lengths are 3.20 Å. Ru is bonded to six equivalent Ce, four equivalent Ru, and two equivalent Fe atoms to form distorted RuCe6Fe2Ru4 cuboctahedra that share corners with four equivalent FeCe6Ru6 cuboctahedra, corners with fourteen equivalent RuCe6Fe2Ru4 cuboctahedra, edges with six equivalent RuCe6Fe2Ru4 cuboctahedra, faces with six equivalent FeCe6Ru6 cuboctahedra, and faces with twelve equivalent RuCe6Fe2Ru4 cuboctahedra. All Ru–Ru bond lengths are 2.74 Å. Both Ru–Fe bond lengths are 2.54 Å. Fe is bonded to six equivalent Ce and six equivalent Ru atoms to form distorted FeCe6Ru6 cuboctahedra that share corners with six equivalent FeCe6Ru6 cuboctahedra, corners with twelve equivalent RuCe6Fe2Ru4 cuboctahedra, edges with six equivalent FeCe6Ru6 cuboctahedra, and faces with eighteen equivalent RuCe6Fe2Ru4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on CeAgAs2 by Materials Project

CeAgAs2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.01–3.04 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.00–3.03 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.03–3.09 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.03–3.08 Å. In the fifth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.03–3.08 Å. In the sixth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.01–3.04 Å. In the seventh Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.02–3.08 Å. In the eighth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.01–3.04 Å. There are seven inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.87–2.91 Å. There are two shorter (2.78 Å) and two longer (2.80 Å) Ag–As bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.87–2.91 Å. There are a spread of Ag–As bond distances ranging from 2.78–2.81 Å. In the third Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. Both Ag–Ag bond lengths are 2.91 Å. All Ag–As bond lengths are 2.79 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are one shorter (2.87 Å) and one longer (2.89 Å) Ag–Ag bond lengths. There are a spread of Ag–As bond distances ranging from 2.78–2.81 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are one shorter (2.87 Å) and one longer (2.89 Å) Ag–Ag bond lengths. There are two shorter (2.78 Å) and two longer (2.80 Å) Ag–As bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. Both Ag–Ag bond lengths are 2.91 Å. There are two shorter (2.79 Å) and two longer (2.80 Å) Ag–As bond lengths. In the seventh Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. All Ag–As bond lengths are 2.79 Å. There are twelve inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the third As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the fourth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four As2- atoms. There are a spread of As–As bond distances ranging from 2.69–3.08 Å. In the fifth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four As2- atoms. There are a spread of As–As bond distances ranging from 2.68–3.09 Å. In the sixth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the seventh As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four As2- atoms. There are one shorter (2.84 Å) and one longer (2.98 Å) As–As bond lengths. In the eighth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four As2- atoms. There are one shorter (2.84 Å) and one longer (2.97 Å) As–As bond lengths. In the ninth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the tenth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the eleventh As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the twelfth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CeSO6 by Materials Project

CeSO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.24–2.73 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ce and one S atom. In the third O site, O is bonded in a 2-coordinate geometry to one Ce and one S atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Ce atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ce atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ce2Ga9CoGe2 by Materials Project

Ce2CoGa9Ge2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to ten Ga and four Ge atoms. There are a spread of Ce–Ga bond distances ranging from 3.21–3.37 Å. There are two shorter (2.99 Å) and two longer (3.10 Å) Ce–Ge bond lengths. Co is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Co–Ga bond lengths are 2.47 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Ce, two equivalent Co, three equivalent Ga, and two Ge atoms. There are one shorter (2.59 Å) and two longer (2.85 Å) Ga–Ga bond lengths. There are one shorter (2.69 Å) and one longer (2.90 Å) Ga–Ge bond lengths. In the second Ga site, Ga is bonded in a 6-coordinate geometry to two equivalent Ce and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.62 Å. In the third Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Ce, four equivalent Ga, and one Ge atom. The Ga–Ge bond length is 2.44 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ce2Ge5Rh3 by Materials Project

Ce2Rh3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to seven Rh and ten Ge atoms. There are a spread of Ce–Rh bond distances ranging from 3.17–3.52 Å. There are a spread of Ce–Ge bond distances ranging from 3.02–3.30 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to four equivalent Ce and six Ge atoms. There are four shorter (2.53 Å) and two longer (2.69 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five equivalent Ce and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.41–2.52 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Rh atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Ce, three Rh, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.67 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce, three Rh, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ce2Mn3Al by Materials Project

Ce2Mn3Al is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Ce, nine equivalent Mn, and three equivalent Al atoms. There are one shorter (3.03 Å) and three longer (3.33 Å) Ce–Ce bond lengths. There are six shorter (3.09 Å) and three longer (3.11 Å) Ce–Mn bond lengths. All Ce–Al bond lengths are 3.17 Å. Mn is bonded to six equivalent Ce, four equivalent Mn, and two equivalent Al atoms to form MnCe6Mn4Al2 cuboctahedra that share corners with four equivalent AlCe6Mn6 cuboctahedra, corners with fourteen equivalent MnCe6Mn4Al2 cuboctahedra, edges with six equivalent MnCe6Mn4Al2 cuboctahedra, faces with six equivalent AlCe6Mn6 cuboctahedra, and faces with twelve equivalent MnCe6Mn4Al2 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.76 Å) Mn–Mn bond lengths. Both Mn–Al bond lengths are 2.65 Å. Al is bonded to six equivalent Ce and six equivalent Mn atoms to form AlCe6Mn6 cuboctahedra that share corners with twelve equivalent MnCe6Mn4Al2 cuboctahedra, edges with six equivalent AlCe6Mn6 cuboctahedra, faces with two equivalent AlCe6Mn6 cuboctahedra, and faces with eighteen equivalent MnCe6Mn4Al2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg2 by Materials Project

CeMg2 is Magnesium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with six equivalent CeCe5Mg7 cuboctahedra, corners with twelve MgCe3Mg9 cuboctahedra, edges with seven equivalent CeCe5Mg7 cuboctahedra, edges with eleven MgCe3Mg9 cuboctahedra, faces with seven equivalent CeCe5Mg7 cuboctahedra, and faces with thirteen MgCe3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.24 Å. There are two shorter (3.44 Å) and one longer (3.50 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ce atoms to form MgCe4Mg8 cuboctahedra that share corners with six equivalent CeCe5Mg7 cuboctahedra, corners with twelve MgCe3Mg9 cuboctahedra, edges with nine MgCe3Mg9 cuboctahedra, edges with nine equivalent CeCe5Mg7 cuboctahedra, faces with six equivalent CeCe5Mg7 cuboctahedra, and faces with fourteen MgCe3Mg9 cuboctahedra. There are two shorter (3.21 Å) and one longer (3.27 Å) Mg–Mg bond lengths. There are two shorter (3.42 Å) and two longer (3.47 Å) Mg–Ce bond lengths. Ce is bonded to seven Mg and five equivalent Ce atoms to form CeCe5Mg7 cuboctahedra that share corners with six equivalent CeCe5Mg7 cuboctahedra, corners with twelve MgCe3Mg9 cuboctahedra, edges with two equivalent CeCe5Mg7 cuboctahedra, edges with sixteen MgCe3Mg9 cuboctahedra, faces with seven equivalent CeCe5Mg7 cuboctahedra, and faces with thirteen MgCe3Mg9 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.03–3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZr3Mn8 by Materials Project

CeZr3Mn8 is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are one shorter (3.08 Å) and three longer (3.09 Å) Ce–Zr bond lengths. There are a spread of Ce–Mn bond distances ranging from 2.93–3.02 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Ce, one Zr, and twelve Mn atoms. The Zr–Zr bond length is 3.03 Å. There are six shorter (2.98 Å) and six longer (2.99 Å) Zr–Mn bond lengths. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.11 Å. There are a spread of Zr–Mn bond distances ranging from 2.87–2.98 Å. In the third Zr site, Zr is bonded in a 9-coordinate geometry to one Ce, three equivalent Zr, and twelve Mn atoms. There are a spread of Zr–Mn bond distances ranging from 2.87–2.99 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Ce, three equivalent Zr, and six Mn atoms to form MnCe3Zr3Mn6 cuboctahedra that share corners with twelve MnCe2Zr4Mn6 cuboctahedra, edges with six equivalent MnCe3Zr3Mn6 cuboctahedra, and faces with twenty MnZr6Mn6 cuboctahedra. There are three shorter (2.54 Å) and three longer (2.55 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six Zr and six Mn atoms to form MnZr6Mn6 cuboctahedra that share corners with twelve MnCe2Zr4Mn6 cuboctahedra, edges with six equivalent MnZr6Mn6 cuboctahedra, and faces with twenty MnCe3Zr3Mn6 cuboctahedra. There are three shorter (2.42 Å) and three longer (2.47 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to two equivalent Ce, four Zr, and six Mn atoms to form MnCe2Zr4Mn6 cuboctahedra that share corners with eighteen MnCe3Zr3Mn6 cuboctahedra, edges with six MnCeZr5Mn6 cuboctahedra, and faces with eighteen MnCe3Zr3Mn6 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.55 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded to one Ce, five Zr, and six Mn atoms to form MnCeZr5Mn6 cuboctahedra that share corners with eighteen MnCe3Zr3Mn6 cuboctahedra, edges with six MnCeZr5Mn6 cuboctahedra, and faces with eighteen MnCe3Zr3Mn6 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.55 Å) Mn–Mn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2(PdRh)3 by Materials Project

Ce2(RhPd)3 is Uranium Silicide-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ce is bonded to six Rh and six Pd atoms to form CePd6Rh6 cuboctahedra that share corners with twelve equivalent CePd6Rh6 cuboctahedra, edges with eight RhCe4Pd4Rh4 cuboctahedra, edges with twelve PdCe4Pd2Rh6 cuboctahedra, faces with four RhCe4Pd4Rh4 cuboctahedra, faces with six equivalent CePd6Rh6 cuboctahedra, and faces with six PdCe4Pd2Rh6 cuboctahedra. There are a spread of Ce–Rh bond distances ranging from 2.86–2.92 Å. All Ce–Pd bond lengths are 2.95 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Ce, four equivalent Rh, and four equivalent Pd atoms to form distorted RhCe4Pd4Rh4 cuboctahedra that share corners with four equivalent RhCe4Pd4Rh4 cuboctahedra, corners with eight equivalent PdCe4Pd4Rh4 cuboctahedra, edges with eight equivalent CePd6Rh6 cuboctahedra, edges with eight equivalent RhCe4Pd8 cuboctahedra, edges with eight equivalent PdCe4Pd2Rh6 cuboctahedra, faces with four equivalent CePd6Rh6 cuboctahedra, faces with four equivalent RhCe4Pd4Rh4 cuboctahedra, and faces with six PdCe4Pd2Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.94 Å. All Rh–Pd bond lengths are 2.89 Å. In the second Rh site, Rh is bonded to four equivalent Ce and eight Pd atoms to form RhCe4Pd8 cuboctahedra that share corners with four equivalent RhCe4Pd8 cuboctahedra, edges with eight equivalent CePd6Rh6 cuboctahedra, edges with eight equivalent RhCe4Pd4Rh4 cuboctahedra, edges with eight equivalent PdCe4Pd2Rh6 cuboctahedra, faces with four equivalent CePd6Rh6 cuboctahedra, faces with four equivalent RhCe4Pd8 cuboctahedra, and faces with eight PdCe4Pd2Rh6 cuboctahedra. There are four shorter (2.92 Å) and four longer (2.94 Å) Rh–Pd bond lengths. In the third Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Ce, four equivalent Rh, and four equivalent Pd atoms. All Rh–Pd bond lengths are 2.92 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Ce, six Rh, and two equivalent Pd atoms to form distorted PdCe4Pd2Rh6 cuboctahedra that share corners with twelve equivalent PdCe4Pd2Rh6 cuboctahedra, edges with four equivalent PdCe4Pd4Rh4 cuboctahedra, edges with eight equivalent CePd6Rh6 cuboctahedra, edges with eight RhCe4Pd4Rh4 cuboctahedra, faces with four equivalent CePd6Rh6 cuboctahedra, faces with four RhCe4Pd4Rh4 cuboctahedra, and faces with eight PdCe4Pd2Rh6 cuboctahedra. Both Pd–Pd bond lengths are 2.89 Å. In the second Pd site, Pd is bonded to four equivalent Ce, four equivalent Rh, and four equivalent Pd atoms to form distorted PdCe4Pd4Rh4 cuboctahedra that share corners with four equivalent PdCe4Pd4Rh4 cuboctahedra, corners with eight equivalent RhCe4Pd4Rh4 cuboctahedra, edges with eight equivalent CePd6Rh6 cuboctahedra, edges with eight equivalent PdCe4Pd2Rh6 cuboctahedra, faces with four equivalent CePd6Rh6 cuboctahedra, faces with six RhCe4Pd4Rh4 cuboctahedra, and faces with eight PdCe4Pd2Rh6 cuboctahedra.

36 MATERIALS SCIENCE↗