Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Ce”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce5Sn3 by Materials Project

Ce5Sn3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.27–3.52 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.27–3.52 Å. In the third Ce site, Ce is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.27–3.52 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.28–3.52 Å. In the fifth Ce site, Ce is bonded in a 4-coordinate geometry to four Sn atoms. There are one shorter (3.20 Å) and three longer (3.21 Å) Ce–Sn bond lengths. In the sixth Ce site, Ce is bonded in a 4-coordinate geometry to four Sn atoms. There are one shorter (3.20 Å) and three longer (3.21 Å) Ce–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to ten Ce atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to ten Ce atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to eight Ce and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.05 Å. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to ten Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Ce2H2S6O25 by Materials Project

K5Ce2H2S6O25 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.08 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.97 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.17 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.33 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.94 Å. There are two inequivalent Ce+3.50+ sites. In the first Ce+3.50+ site, Ce+3.50+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.43–2.64 Å. In the second Ce+3.50+ site, Ce+3.50+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.38–2.62 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the fifth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the sixth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce+3.50+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ce+3.50+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ce+3.50+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ce+3.50+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ce+3.50+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce+3.50+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ce+3.50+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce+3.50+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ce+3.50+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce+3.50+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ce+3.50+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ce+3.50+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ce+3.50+, and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce+3.50+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ce+3.50+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce+3.50+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(Al3Pt2)2 by Materials Project

Ce3(Pt2Al3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to five Pt and ten Al atoms. There are a spread of Ce–Pt bond distances ranging from 3.15–3.39 Å. There are a spread of Ce–Al bond distances ranging from 3.34–3.69 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to six Pt and ten Al atoms. There are a spread of Ce–Pt bond distances ranging from 3.29–3.43 Å. There are a spread of Ce–Al bond distances ranging from 3.27–3.57 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to four Pt and eight Al atoms. There are two shorter (3.03 Å) and two longer (3.12 Å) Ce–Pt bond lengths. There are a spread of Ce–Al bond distances ranging from 3.11–3.22 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four Ce and five Al atoms. There are a spread of Pt–Al bond distances ranging from 2.53–2.63 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four Ce and five Al atoms. There are a spread of Pt–Al bond distances ranging from 2.57–2.73 Å. In the third Pt site, Pt is bonded in a 7-coordinate geometry to three Ce and six Al atoms. There are a spread of Pt–Al bond distances ranging from 2.57–2.64 Å. In the fourth Pt site, Pt is bonded in a 5-coordinate geometry to four Ce and five Al atoms. There are a spread of Pt–Al bond distances ranging from 2.44–2.58 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to five Ce and four Pt atoms to form distorted AlCe5Pt4 tetrahedra that share corners with five equivalent AlCe4Pt4 tetrahedra, edges with three AlCe4Pt4 tetrahedra, and faces with seven AlCe5Pt4 tetrahedra. In the second Al site, Al is bonded to four Ce and four Pt atoms to form distorted AlCe4Pt4 tetrahedra that share corners with eight AlCe4Pt4 tetrahedra, edges with three AlCe5Pt4 tetrahedra, and faces with five AlCe5Pt4 tetrahedra. In the third Al site, Al is bonded to four Ce and four Pt atoms to form distorted AlCe4Pt4 tetrahedra that share corners with eight AlCe5Pt4 tetrahedra, edges with three AlCe4Pt4 tetrahedra, and faces with five AlCe4Pt4 tetrahedra. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to six Ce and two Pt atoms. In the fifth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to five Ce and three Pt atoms. In the sixth Al site, Al is bonded to four Ce and four Pt atoms to form distorted AlCe4Pt4 tetrahedra that share corners with five equivalent AlCe4Pt4 tetrahedra, edges with five AlCe5Pt4 tetrahedra, and faces with five AlCe5Pt4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce11In9Ni4 by Materials Project

Ce11Ni4In9 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Ni and six In atoms. Both Ce–Ni bond lengths are 2.90 Å. There are a spread of Ce–In bond distances ranging from 3.18–3.40 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (3.35 Å) and four longer (3.43 Å) Ce–In bond lengths. In the third Ce site, Ce is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. All Ce–Ni bond lengths are 2.89 Å. There are two shorter (3.27 Å) and four longer (3.37 Å) Ce–In bond lengths. In the fourth Ce site, Ce is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. All Ce–Ni bond lengths are 2.89 Å. There are two shorter (3.28 Å) and four longer (3.35 Å) Ce–In bond lengths. In the fifth Ce site, Ce is bonded in a 8-coordinate geometry to eight equivalent In atoms. All Ce–In bond lengths are 3.25 Å. Ni is bonded in a 9-coordinate geometry to six Ce and three In atoms. There are a spread of Ni–In bond distances ranging from 2.97–3.05 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Ce, one Ni, and one In atom. The In–In bond length is 2.99 Å. In the second In site, In is bonded in a 10-coordinate geometry to eight Ce, one Ni, and one In atom. The In–In bond length is 3.03 Å. In the third In site, In is bonded to eight Ce and four equivalent Ni atoms to form face-sharing InCe8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4In21Pd10 by Materials Project

Ce4Pd10In21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to four Pd and eleven In atoms. There are two shorter (3.39 Å) and two longer (3.48 Å) Ce–Pd bond lengths. There are a spread of Ce–In bond distances ranging from 3.18–3.94 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to four Pd and eleven In atoms. There are two shorter (3.34 Å) and two longer (3.44 Å) Ce–Pd bond lengths. There are a spread of Ce–In bond distances ranging from 3.19–3.94 Å. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ce and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.69–2.85 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Pd–In bond distances ranging from 2.79–2.91 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ce and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.79–2.84 Å. In the fourth Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Ce and eight In atoms. There are a spread of Pd–In bond distances ranging from 2.75–3.23 Å. In the fifth Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ce and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.74–2.87 Å. There are eleven inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to four equivalent Pd atoms. In the second In site, In is bonded in a 1-coordinate geometry to two Ce and three Pd atoms. In the third In site, In is bonded in a 5-coordinate geometry to two equivalent Ce and three Pd atoms. In the fourth In site, In is bonded in a 5-coordinate geometry to two Ce and five Pd atoms. In the fifth In site, In is bonded in a 12-coordinate geometry to three Ce and four Pd atoms. In the sixth In site, In is bonded in a 3-coordinate geometry to one Ce and four Pd atoms. In the seventh In site, In is bonded in a 3-coordinate geometry to three Ce and three Pd atoms. In the eighth In site, In is bonded in a 5-coordinate geometry to two equivalent Ce and three Pd atoms. In the ninth In site, In is bonded in a 4-coordinate geometry to one Ce and four Pd atoms. In the tenth In site, In is bonded in a 12-coordinate geometry to three equivalent Ce and four Pd atoms. In the eleventh In site, In is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Al23Ni6 by Materials Project

Ce4Ni6Al23 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Ce–Ni bond lengths are 3.26 Å. There are a spread of Ce–Al bond distances ranging from 3.06–3.41 Å. In the second Ce site, Ce is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Ce–Ni bond lengths are 3.29 Å. There are a spread of Ce–Al bond distances ranging from 3.07–3.38 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Ce and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.37–2.53 Å. In the second Ni site, Ni is bonded in a 7-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.42–2.81 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ce and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.39–2.55 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Ce, two Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.89 Å. In the second Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms. There are one shorter (2.72 Å) and one longer (2.73 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to four Ce and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–3.19 Å. In the fourth Al site, Al is bonded to two Ce, two equivalent Ni, and eight Al atoms to form distorted face-sharing AlCe2Al8Ni2 cuboctahedra. There are two shorter (2.74 Å) and one longer (2.84 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 3-coordinate geometry to one Ce, three equivalent Ni, and six Al atoms. There are two shorter (2.62 Å) and one longer (2.66 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Ni atoms. In the seventh Al site, Al is bonded in a distorted bent 150 degrees geometry to three Ce, two Ni, and three Al atoms. In the eighth Al site, Al is bonded in a distorted single-bond geometry to three Ce, one Ni, and four Al atoms. Both Al–Al bond lengths are 2.91 Å. In the ninth Al site, Al is bonded in a 3-coordinate geometry to two equivalent Ce, three Ni, and one Al atom. In the tenth Al site, Al is bonded in a 2-coordinate geometry to three Ce, two equivalent Ni, and one Al atom. In the eleventh Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ce and six Al atoms. In the twelfth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Ce, three Ni, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4SmO9 by Materials Project

SmCe4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.40 Å. There are four inequivalent Ce+3.75+ sites. In the first Ce+3.75+ site, Ce+3.75+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.68 Å. In the second Ce+3.75+ site, Ce+3.75+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CeO7 hexagonal pyramids. There are a spread of Ce–O bond distances ranging from 2.26–2.43 Å. In the third Ce+3.75+ site, Ce+3.75+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CeO7 hexagonal pyramids. There are a spread of Ce–O bond distances ranging from 2.27–2.43 Å. In the fourth Ce+3.75+ site, Ce+3.75+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.68 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce+3.75+ atoms to form OCe4 tetrahedra that share corners with fourteen OCe4 tetrahedra, a cornercorner with one OCe3Sm trigonal pyramid, edges with four OCe4 tetrahedra, and edges with two equivalent OCe3Sm trigonal pyramids. In the second O2- site, O2- is bonded to one Sm3+ and three Ce+3.75+ atoms to form distorted OCe3Sm trigonal pyramids that share corners with thirteen OCe4 tetrahedra, corners with three OCe3Sm trigonal pyramids, and edges with four OCe3Sm tetrahedra. In the third O2- site, O2- is bonded to one Sm3+ and three Ce+3.75+ atoms to form distorted OCe3Sm trigonal pyramids that share corners with thirteen OCe4 tetrahedra, corners with three OCe3Sm trigonal pyramids, and edges with four OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce+3.75+ atoms to form OCe4 tetrahedra that share corners with fourteen OCe4 tetrahedra, a cornercorner with one OCe3Sm trigonal pyramid, edges with four OCe4 tetrahedra, and edges with two equivalent OCe3Sm trigonal pyramids. In the fifth O2- site, O2- is bonded to one Sm3+ and three Ce+3.75+ atoms to form OCe3Sm tetrahedra that share corners with nine OCe4 tetrahedra, corners with three OCe3Sm trigonal pyramids, edges with four OCe4 tetrahedra, and edges with two equivalent OCe3Sm trigonal pyramids. In the sixth O2- site, O2- is bonded to four Ce+3.75+ atoms to form OCe4 tetrahedra that share corners with ten OCe4 tetrahedra, corners with five OCe3Sm trigonal pyramids, and edges with six OCe4 tetrahedra. In the seventh O2- site, O2- is bonded to four Ce+3.75+ atoms to form OCe4 tetrahedra that share corners with ten OCe4 tetrahedra, corners with five OCe3Sm trigonal pyramids, and edges with six OCe4 tetrahedra. In the eighth O2- site, O2- is bonded to one Sm3+ and three Ce+3.75+ atoms to form OCe3Sm tetrahedra that share corners with nine OCe4 tetrahedra, corners with three OCe3Sm trigonal pyramids, edges with four OCe4 tetrahedra, and edges with two equivalent OCe3Sm trigonal pyramids. In the ninth O2- site, O2- is bonded to two equivalent Sm3+ and two Ce+3.75+ atoms to form OCe2Sm2 tetrahedra that share corners with six OCe4 tetrahedra, corners with eight OCe3Sm trigonal pyramids, and edges with four OCe3Sm tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4DyO9 by Materials Project

DyCe4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.32 Å. There are four inequivalent Ce+3.75+ sites. In the first Ce+3.75+ site, Ce+3.75+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.67 Å. In the second Ce+3.75+ site, Ce+3.75+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.25–2.45 Å. In the third Ce+3.75+ site, Ce+3.75+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.43 Å. In the fourth Ce+3.75+ site, Ce+3.75+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce+3.75+ atoms to form OCe4 tetrahedra that share corners with fourteen OCe4 tetrahedra, a cornercorner with one OCe3Dy trigonal pyramid, and edges with six OCe4 tetrahedra. In the second O2- site, O2- is bonded to one Dy3+ and three Ce+3.75+ atoms to form a mixture of distorted edge and corner-sharing OCe3Dy tetrahedra. In the third O2- site, O2- is bonded to one Dy3+ and three Ce+3.75+ atoms to form distorted OCe3Dy trigonal pyramids that share corners with fourteen OCe4 tetrahedra, corners with two equivalent OCe3Dy trigonal pyramids, and edges with four OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce+3.75+ atoms to form OCe4 tetrahedra that share corners with fourteen OCe4 tetrahedra, a cornercorner with one OCe3Dy trigonal pyramid, and edges with six OCe3Dy tetrahedra. In the fifth O2- site, O2- is bonded to one Dy3+ and three Ce+3.75+ atoms to form OCe3Dy tetrahedra that share corners with eleven OCe4 tetrahedra, a cornercorner with one OCe3Dy trigonal pyramid, and edges with six OCe4 tetrahedra. In the sixth O2- site, O2- is bonded to four Ce+3.75+ atoms to form OCe4 tetrahedra that share corners with fifteen OCe4 tetrahedra, edges with four OCe4 tetrahedra, and edges with two equivalent OCe3Dy trigonal pyramids. In the seventh O2- site, O2- is bonded to two equivalent Dy3+ and two Ce+3.75+ atoms to form OCe2Dy2 tetrahedra that share corners with ten OCe4 tetrahedra, corners with four equivalent OCe3Dy trigonal pyramids, and edges with four OCe3Dy tetrahedra. In the eighth O2- site, O2- is bonded to one Dy3+ and three Ce+3.75+ atoms to form OCe3Dy tetrahedra that share corners with ten OCe4 tetrahedra, corners with two equivalent OCe3Dy trigonal pyramids, edges with four OCe2Dy2 tetrahedra, and edges with two equivalent OCe3Dy trigonal pyramids. In the ninth O2- site, O2- is bonded to four Ce+3.75+ atoms to form OCe4 tetrahedra that share corners with eleven OCe3Dy tetrahedra, corners with four equivalent OCe3Dy trigonal pyramids, and edges with six OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Te(Mo2O15)3 by Materials Project

Ce2Mo6TeO43O2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one oxygen molecule and one Ce2Mo6TeO43 ribbon oriented in the (-1, 1, 0) direction. In the Ce2Mo6TeO43 ribbon, there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.01–2.87 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.14–2.92 Å. There are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.36 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.39 Å. In the third Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.54 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.47 Å. In the fifth Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.57 Å. In the sixth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.50 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.91–2.02 Å. There are forty-three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ce and one O atom. The O–O bond length is 1.33 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ce and one O atom. The O–O bond length is 1.32 Å. In the seventh O site, O is bonded in a single-bond geometry to one Ce atom. In the eighth O site, O is bonded in a single-bond geometry to one Ce atom. In the ninth O site, O is bonded in a linear geometry to one Ce and one Mo atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Ce and one Mo atom. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Ce and one O atom. The O–O bond length is 1.33 Å. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Ce and one O atom. The O–O bond length is 2.04 Å. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the twentieth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to one Ce and one O atom. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Ce and one O atom. In the twenty-fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the twenty-seventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to two Mo and one Te atom. In the thirty-first O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-second O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-third O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to one Ce and one Mo atom. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to one Ce and one Mo atom. In the thirty-seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-eighth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-ninth O site, O is bonded in a single-bond geometry to one Ce atom. In the fortieth O site, O is bonded in a single-bond geometry to one Ce atom. In the forty-first O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.26 Å. In the forty-second O site, O is bonded in a single-bond geometry to one Ce and one O atom. In the forty-third O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg by Materials Project

CeMg crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with six equivalent CeCe9Mg3 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve CeCe9Mg3 cuboctahedra, faces with seven MgCe6Mg6 cuboctahedra, and faces with thirteen CeCe9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. There are three shorter (3.46 Å) and three longer (3.48 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with six equivalent MgCe3Mg9 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with six equivalent CeCe9Mg3 cuboctahedra, edges with twelve MgCe3Mg9 cuboctahedra, faces with eight CeCe9Mg3 cuboctahedra, and faces with twelve MgCe3Mg9 cuboctahedra. There are six shorter (3.12 Å) and three longer (3.25 Å) Mg–Mg bond lengths. All Mg–Ce bond lengths are 3.46 Å. In the third Mg site, Mg is bonded to nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with six equivalent CeCe9Mg3 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve MgCe3Mg9 cuboctahedra, faces with seven CeCe9Mg3 cuboctahedra, and faces with thirteen MgCe6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. All Mg–Ce bond lengths are 3.48 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe3Mg9 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve CeCe9Mg3 cuboctahedra, faces with seven MgCe6Mg6 cuboctahedra, and faces with thirteen CeCe9Mg3 cuboctahedra. There are six shorter (3.12 Å) and three longer (3.59 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent CeCe9Mg3 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with six equivalent MgCe3Mg9 cuboctahedra, edges with twelve CeCe9Mg3 cuboctahedra, faces with eight MgCe6Mg6 cuboctahedra, and faces with twelve CeCe9Mg3 cuboctahedra. All Ce–Ce bond lengths are 3.12 Å. In the third Ce site, Ce is bonded to six Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with six equivalent MgCe3Mg9 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve MgCe6Mg6 cuboctahedra, faces with seven CeCe9Mg3 cuboctahedra, and faces with thirteen MgCe6Mg6 cuboctahedra. All Ce–Ce bond lengths are 3.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg by Materials Project

CeMg crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five Ce atoms to form MgCe5Mg7 cuboctahedra that share corners with six equivalent CeCe7Mg5 cuboctahedra, corners with twelve MgCe5Mg7 cuboctahedra, edges with five MgCe6Mg6 cuboctahedra, edges with thirteen CeCe7Mg5 cuboctahedra, faces with ten MgCe5Mg7 cuboctahedra, and faces with ten CeCe7Mg5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.42 Å. There are a spread of Mg–Ce bond distances ranging from 3.52–3.57 Å. In the second Mg site, Mg is bonded to six Mg and six Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with six equivalent CeCe7Mg5 cuboctahedra, corners with twelve MgCe5Mg7 cuboctahedra, edges with nine MgCe5Mg7 cuboctahedra, edges with nine CeCe7Mg5 cuboctahedra, faces with eight MgCe5Mg7 cuboctahedra, and faces with twelve CeCe7Mg5 cuboctahedra. There are two shorter (3.13 Å) and two longer (3.14 Å) Mg–Mg bond lengths. There are a spread of Mg–Ce bond distances ranging from 3.30–3.46 Å. In the third Mg site, Mg is bonded to seven Mg and five Ce atoms to form distorted MgCe5Mg7 cuboctahedra that share corners with six equivalent MgCe5Mg7 cuboctahedra, corners with twelve CeCe7Mg5 cuboctahedra, edges with eight MgCe5Mg7 cuboctahedra, edges with ten CeCe7Mg5 cuboctahedra, faces with ten MgCe5Mg7 cuboctahedra, and faces with ten CeCe7Mg5 cuboctahedra. Both Mg–Mg bond lengths are 3.14 Å. There are a spread of Mg–Ce bond distances ranging from 3.39–3.59 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to five Mg and seven Ce atoms to form distorted CeCe7Mg5 cuboctahedra that share corners with six equivalent MgCe5Mg7 cuboctahedra, corners with twelve CeCe7Mg5 cuboctahedra, edges with five CeCe7Mg5 cuboctahedra, edges with thirteen MgCe5Mg7 cuboctahedra, faces with ten MgCe5Mg7 cuboctahedra, and faces with ten CeCe7Mg5 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.08–3.65 Å. In the second Ce site, Ce is bonded to five Mg and seven Ce atoms to form distorted CeCe7Mg5 cuboctahedra that share corners with six equivalent CeCe7Mg5 cuboctahedra, corners with twelve MgCe5Mg7 cuboctahedra, edges with eight CeCe7Mg5 cuboctahedra, edges with ten MgCe5Mg7 cuboctahedra, faces with ten MgCe5Mg7 cuboctahedra, and faces with ten CeCe7Mg5 cuboctahedra. There are two shorter (3.09 Å) and two longer (3.14 Å) Ce–Ce bond lengths. In the third Ce site, Ce is bonded to six Mg and six Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with six equivalent MgCe5Mg7 cuboctahedra, corners with twelve CeCe7Mg5 cuboctahedra, edges with nine MgCe5Mg7 cuboctahedra, edges with nine CeCe7Mg5 cuboctahedra, faces with eight CeCe7Mg5 cuboctahedra, and faces with twelve MgCe5Mg7 cuboctahedra. Both Ce–Ce bond lengths are 3.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg by Materials Project

CeMg is Magnesium-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with six equivalent CeCe5Mg7 cuboctahedra, corners with twelve MgCe7Mg5 cuboctahedra, edges with nine MgCe7Mg5 cuboctahedra, edges with nine CeCe5Mg7 cuboctahedra, faces with eight MgCe6Mg6 cuboctahedra, and faces with twelve CeCe5Mg7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.17 Å. There are a spread of Mg–Ce bond distances ranging from 3.38–3.62 Å. In the second Mg site, Mg is bonded to five Mg and seven Ce atoms to form MgCe7Mg5 cuboctahedra that share corners with six equivalent MgCe7Mg5 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with eight CeCe5Mg7 cuboctahedra, edges with ten MgCe6Mg6 cuboctahedra, faces with nine MgCe6Mg6 cuboctahedra, and faces with eleven CeCe5Mg7 cuboctahedra. There are two shorter (3.17 Å) and one longer (3.20 Å) Mg–Mg bond lengths. There are a spread of Mg–Ce bond distances ranging from 3.45–3.55 Å. In the third Mg site, Mg is bonded to five Mg and seven Ce atoms to form MgCe7Mg5 cuboctahedra that share corners with six equivalent CeCe5Mg7 cuboctahedra, corners with twelve MgCe7Mg5 cuboctahedra, edges with seven MgCe6Mg6 cuboctahedra, edges with eleven CeCe5Mg7 cuboctahedra, faces with nine MgCe6Mg6 cuboctahedra, and faces with eleven CeCe5Mg7 cuboctahedra. Both Mg–Mg bond lengths are 3.17 Å. There are a spread of Mg–Ce bond distances ranging from 3.40–3.54 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to seven Mg and five Ce atoms to form CeCe5Mg7 cuboctahedra that share corners with six equivalent CeCe5Mg7 cuboctahedra, corners with twelve MgCe7Mg5 cuboctahedra, edges with eight MgCe6Mg6 cuboctahedra, edges with ten CeCe6Mg6 cuboctahedra, faces with nine CeCe5Mg7 cuboctahedra, and faces with eleven MgCe6Mg6 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.00–3.31 Å. In the second Ce site, Ce is bonded to six Mg and six Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with six equivalent MgCe7Mg5 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with nine MgCe6Mg6 cuboctahedra, edges with nine CeCe5Mg7 cuboctahedra, faces with eight CeCe5Mg7 cuboctahedra, and faces with twelve MgCe6Mg6 cuboctahedra. There are two shorter (3.02 Å) and two longer (3.17 Å) Ce–Ce bond lengths. In the third Ce site, Ce is bonded to seven Mg and five Ce atoms to form CeCe5Mg7 cuboctahedra that share corners with six equivalent MgCe7Mg5 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with seven CeCe5Mg7 cuboctahedra, edges with eleven MgCe6Mg6 cuboctahedra, faces with nine CeCe5Mg7 cuboctahedra, and faces with eleven MgCe6Mg6 cuboctahedra. Both Ce–Ce bond lengths are 3.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CePu by Materials Project

Pu(Ce) crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to six equivalent Pu and six Ce atoms to form PuCe6Pu6 cuboctahedra that share corners with twelve PuCe6Pu6 cuboctahedra, edges with twelve PuCe6Pu6 cuboctahedra, edges with twelve CeCe6Pu6 cuboctahedra, faces with six equivalent PuCe6Pu6 cuboctahedra, and faces with twelve CeCe6Pu6 cuboctahedra. All Pu–Pu bond lengths are 3.30 Å. All Pu–Ce bond lengths are 3.25 Å. In the second Pu site, Pu is bonded to ten equivalent Pu and six Ce atoms to form PuCe6Pu10 cuboctahedra that share corners with ten CeCe6Pu6 cuboctahedra, corners with twelve PuCe6Pu6 cuboctahedra, edges with eight CeCe6Pu6 cuboctahedra, edges with sixteen PuCe6Pu6 cuboctahedra, faces with sixteen equivalent PuCe6Pu10 cuboctahedra, and faces with eighteen CeCe6Pu6 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.30–6.59 Å. All Pu–Ce bond lengths are 3.25 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to six equivalent Pu and six equivalent Ce atoms to form CeCe6Pu6 cuboctahedra that share corners with twelve CeCe6Pu6 cuboctahedra, edges with twelve equivalent PuCe6Pu6 cuboctahedra, edges with twelve CeCe6Pu6 cuboctahedra, faces with six equivalent CeCe6Pu6 cuboctahedra, and faces with twelve equivalent PuCe6Pu6 cuboctahedra. All Ce–Ce bond lengths are 3.30 Å. In the second Ce site, Ce is bonded to six Pu and six equivalent Ce atoms to form CeCe6Pu6 cuboctahedra that share corners with five equivalent PuCe6Pu10 cuboctahedra, corners with twelve CeCe6Pu6 cuboctahedra, edges with ten PuCe6Pu6 cuboctahedra, edges with twelve CeCe6Pu6 cuboctahedra, faces with six equivalent CeCe6Pu6 cuboctahedra, and faces with fifteen PuCe6Pu6 cuboctahedra. All Ce–Ce bond lengths are 3.30 Å. In the third Ce site, Ce is bonded to six Pu and six equivalent Ce atoms to form CeCe6Pu6 cuboctahedra that share corners with five equivalent PuCe6Pu10 cuboctahedra, corners with twelve CeCe6Pu6 cuboctahedra, edges with ten PuCe6Pu6 cuboctahedra, edges with twelve CeCe6Pu6 cuboctahedra, faces with six equivalent CeCe6Pu6 cuboctahedra, and faces with fifteen PuCe6Pu6 cuboctahedra. All Ce–Pu bond lengths are 3.25 Å. All Ce–Ce bond lengths are 3.30 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAlPd by Materials Project

CePdAl crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Pd and two equivalent Al atoms. There are a spread of Ce–Pd bond distances ranging from 3.02–3.05 Å. Both Ce–Al bond lengths are 3.36 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to five Pd and four equivalent Al atoms. All Ce–Pd bond lengths are 3.02 Å. All Ce–Al bond lengths are 3.38 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to five Pd and two equivalent Al atoms. There are a spread of Ce–Pd bond distances ranging from 2.86–3.01 Å. Both Ce–Al bond lengths are 3.23 Å. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to five Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.99–3.18 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and three Al atoms. There are a spread of Pd–Al bond distances ranging from 2.82–2.84 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Ce and six Al atoms. There are four shorter (2.69 Å) and two longer (2.70 Å) Pd–Al bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to four Ce and five Al atoms. There are a spread of Pd–Al bond distances ranging from 2.60–2.65 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and three Al atoms. There are a spread of Pd–Al bond distances ranging from 2.72–2.89 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four Pd atoms to form a mixture of distorted edge and corner-sharing AlPd4 tetrahedra. In the second Al site, Al is bonded in a 4-coordinate geometry to four Pd atoms. In the third Al site, Al is bonded in a 12-coordinate geometry to four Pd and two equivalent Al atoms. Both Al–Al bond lengths are 2.87 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to six Ce, four Pd, and two Al atoms. The Al–Al bond length is 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Al2Ru3 by Materials Project

Ce5Ru3Al2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded to three equivalent Ru and one Al atom to form distorted corner-sharing CeAlRu3 tetrahedra. All Ce–Ru bond lengths are 2.81 Å. The Ce–Al bond length is 3.24 Å. In the second Ce site, Ce is bonded in a 2-coordinate geometry to four Ru and four Al atoms. There are two shorter (2.77 Å) and two longer (3.28 Å) Ce–Ru bond lengths. There are a spread of Ce–Al bond distances ranging from 3.20–3.25 Å. In the third Ce site, Ce is bonded to three Ru and one Al atom to form distorted corner-sharing CeAlRu3 tetrahedra. There are two shorter (2.81 Å) and one longer (2.82 Å) Ce–Ru bond lengths. The Ce–Al bond length is 3.24 Å. In the fourth Ce site, Ce is bonded in a 2-coordinate geometry to four Ru and four Al atoms. There are a spread of Ce–Ru bond distances ranging from 2.76–3.29 Å. There are two shorter (3.21 Å) and two longer (3.24 Å) Ce–Al bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to six Ce and two equivalent Al atoms. Both Ru–Al bond lengths are 2.62 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to six Ce and two Al atoms. Both Ru–Al bond lengths are 2.62 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to seven Ce and three equivalent Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to seven Ce and three Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4P5SO28 by Materials Project

Ce4P5SO28 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.23–2.64 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.22–2.71 Å. There are three inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ce and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ce and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one P atom. In the fifth O site, O is bonded in a water-like geometry to one Ce and one P atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Ce and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one P atom. In the eighth O site, O is bonded in a distorted linear geometry to one Ce and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ce and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Ce and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Ce and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Ce and one P atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Ce atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Ce atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Co16Cu by Materials Project

Ce2Co16Cu crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to nineteen Co and one Cu atom. There are a spread of Ce–Co bond distances ranging from 2.80–3.17 Å. The Ce–Cu bond length is 2.91 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.97–3.26 Å. There are twelve inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Ce and ten Co atoms to form CoCe2Co10 cuboctahedra that share corners with fourteen CoCe2Co8Cu2 cuboctahedra, edges with six CoCe3Co9 cuboctahedra, and faces with ten CoCe2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.53 Å. In the second Co site, Co is bonded to two equivalent Ce and ten Co atoms to form CoCe2Co10 cuboctahedra that share corners with fourteen CoCe2Co8Cu2 cuboctahedra, edges with six CoCe3Co8Cu cuboctahedra, and faces with ten CoCe2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.52 Å. In the third Co site, Co is bonded to two equivalent Ce, eight Co, and two equivalent Cu atoms to form CoCe2Co8Cu2 cuboctahedra that share corners with fourteen CoCe2Co10 cuboctahedra, edges with six CoCe3Co9 cuboctahedra, and faces with ten CoCe2Co10 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.44 Å) Co–Co bond lengths. Both Co–Cu bond lengths are 2.58 Å. In the fourth Co site, Co is bonded to two equivalent Ce, eight Co, and two equivalent Cu atoms to form CoCe2Co8Cu2 cuboctahedra that share corners with fourteen CoCe2Co10 cuboctahedra, edges with six CoCe3Co8Cu cuboctahedra, and faces with ten CoCe2Co10 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.44 Å) Co–Co bond lengths. Both Co–Cu bond lengths are 2.57 Å. In the fifth Co site, Co is bonded in a 2-coordinate geometry to one Ce, twelve Co, and one Cu atom. There are a spread of Co–Co bond distances ranging from 2.59–2.73 Å. The Co–Cu bond length is 2.41 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to two Ce, nine Co, and one Cu atom. There are a spread of Co–Co bond distances ranging from 2.36–2.59 Å. The Co–Cu bond length is 2.67 Å. In the seventh Co site, Co is bonded in a 12-coordinate geometry to two Ce, nine Co, and one Cu atom. There are a spread of Co–Co bond distances ranging from 2.36–2.59 Å. The Co–Cu bond length is 2.67 Å. In the eighth Co site, Co is bonded in a 12-coordinate geometry to two Ce, nine Co, and one Cu atom. There are a spread of Co–Co bond distances ranging from 2.51–2.59 Å. The Co–Cu bond length is 2.67 Å. In the ninth Co site, Co is bonded to three Ce and nine Co atoms to form a mixture of distorted corner, edge, and face-sharing CoCe3Co9 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.44 Å) Co–Co bond lengths. In the tenth Co site, Co is bonded to three Ce and nine Co atoms to form a mixture of distorted corner, edge, and face-sharing CoCe3Co9 cuboctahedra. In the eleventh Co site, Co is bonded to three Ce, eight Co, and one Cu atom to form distorted CoCe3Co8Cu cuboctahedra that share corners with fifteen CoCe2Co10 cuboctahedra, edges with eight CoCe2Co10 cuboctahedra, and faces with ten CoCe2Co8Cu2 cuboctahedra. Both Co–Co bond lengths are 2.39 Å. The Co–Cu bond length is 2.66 Å. In the twelfth Co site, Co is bonded to three Ce, eight Co, and one Cu atom to form distorted CoCe3Co8Cu cuboctahedra that share corners with fifteen CoCe2Co10 cuboctahedra, edges with eight CoCe2Co10 cuboctahedra, and faces with ten CoCe2Co8Cu2 cuboctahedra. The Co–Cu bond length is 2.67 Å. Cu is bonded in a 2-coordinate geometry to one Ce and thirteen Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Ce7Ge10 by Materials Project

Li8Ce7Ge10 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to three Ce and four Ge atoms to form distorted LiCe3Ge4 tetrahedra that share corners with five equivalent LiCe3Ge4 tetrahedra, edges with two equivalent CeGe6 octahedra, edges with six LiCe3Ge4 tetrahedra, and faces with four LiCe3Ge4 tetrahedra. There are two shorter (3.13 Å) and one longer (3.17 Å) Li–Ce bond lengths. There are a spread of Li–Ge bond distances ranging from 2.64–2.69 Å. In the second Li site, Li is bonded to three Ce and four Ge atoms to form distorted LiCe3Ge4 tetrahedra that share a cornercorner with one CeGe6 octahedra, corners with four equivalent LiCe3Ge4 tetrahedra, edges with six LiCe3Ge4 tetrahedra, and faces with four LiCe3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (3.14 Å) and two longer (3.15 Å) Li–Ce bond lengths. There are a spread of Li–Ge bond distances ranging from 2.53–2.67 Å. There are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to six Li and six Ge atoms. There are four shorter (3.09 Å) and two longer (3.19 Å) Ce–Ge bond lengths. In the second Ce site, Ce is bonded in a 5-coordinate geometry to nine Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.09–3.33 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to six Li and six Ge atoms. There are four shorter (3.18 Å) and two longer (3.20 Å) Ce–Ge bond lengths. In the fourth Ce site, Ce is bonded to six Ge atoms to form CeGe6 octahedra that share corners with four equivalent LiCe3Ge4 tetrahedra, edges with two equivalent CeGe6 octahedra, and edges with eight equivalent LiCe3Ge4 tetrahedra. There are four shorter (3.07 Å) and two longer (3.12 Å) Ce–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Li and three Ce atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six Li and three Ce atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li, six Ce, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Ce, and two equivalent Ge atoms. There are one shorter (2.50 Å) and one longer (2.53 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗