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DOE OSTI2020

Materials Data on Ce3Mg by Materials Project

MgCe3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to fourteen Ce atoms. There are eight shorter (3.26 Å) and six longer (3.76 Å) Mg–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to six equivalent Mg and eight equivalent Ce atoms. All Ce–Ce bond lengths are 3.26 Å. In the second Ce site, Ce is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(P3Pd10)2 by Materials Project

Ce3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to sixteen Pd atoms to form distorted CePd16 tetrahedra that share edges with six equivalent CePd16 tetrahedra and faces with four equivalent CeP6Pd12 cuboctahedra. There are four shorter (2.86 Å) and twelve longer (3.36 Å) Ce–Pd bond lengths. In the second Ce site, Ce is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing CeP6Pd12 cuboctahedra. All Ce–Pd bond lengths are 3.01 Å. All Ce–P bond lengths are 3.26 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Ce, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.05 Å. All Pd–P bond lengths are 2.50 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Ce, nine Pd, and two equivalent P atoms. There are one shorter (2.69 Å) and four longer (3.01 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.41 Å. P is bonded in a 9-coordinate geometry to one Ce and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3GeS2 by Materials Project

Ce3GeS2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Ge and four equivalent S atoms to form a mixture of edge and corner-sharing CeGe2S4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both Ce–Ge bond lengths are 2.95 Å. There are two shorter (2.88 Å) and two longer (2.91 Å) Ce–S bond lengths. In the second Ce site, Ce is bonded to two equivalent Ge and four equivalent S atoms to form a mixture of edge and corner-sharing CeGe2S4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ce–Ge bond lengths are 2.90 Å. All Ce–S bond lengths are 2.89 Å. Ge is bonded to six Ce atoms to form GeCe6 octahedra that share corners with two equivalent GeCe6 octahedra, corners with four equivalent SCe6 octahedra, edges with two equivalent GeCe6 octahedra, and edges with ten equivalent SCe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. S is bonded to six Ce atoms to form SCe6 octahedra that share corners with two equivalent GeCe6 octahedra, corners with four equivalent SCe6 octahedra, edges with five equivalent GeCe6 octahedra, and edges with seven equivalent SCe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCeSe2O13 by Materials Project

RbCeSe2O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.33 Å. Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.64 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.63–1.71 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb and one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Rb and one Ce atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Rb and one Se atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ce and one Se atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ce, and one Se atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Rb and one Ce atom. In the seventh O site, O is bonded in a single-bond geometry to one Rb and one Se 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 3-coordinate geometry to one Rb, one Ce, and one Se atom. In the tenth O site, O is bonded in a single-bond geometry to one Ce atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Rb, one Ce, and one Se atom. In the twelfth O site, O is bonded in a single-bond geometry to one Ce atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Rb and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Ge2Pd by Materials Project

Ce5PdGe2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Pd and four equivalent Ge atoms to form corner-sharing CeGe4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. Both Ce–Pd bond lengths are 3.26 Å. All Ce–Ge bond lengths are 3.11 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to two equivalent Pd and three equivalent Ge atoms. Both Ce–Pd bond lengths are 3.13 Å. There are one shorter (3.00 Å) and two longer (3.13 Å) Ce–Ge bond lengths. Pd is bonded in a distorted q6 geometry to ten Ce atoms. Ge is bonded in a 9-coordinate geometry to eight Ce and one Ge atom. The Ge–Ge bond length is 2.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2SiGe by Materials Project

Ce2GeSi crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to three equivalent Ge and four equivalent Si atoms. There are a spread of Ce–Ge bond distances ranging from 3.11–3.25 Å. There are two shorter (3.04 Å) and two longer (3.06 Å) Ce–Si bond lengths. In the second Ce site, Ce is bonded in a 5-coordinate geometry to four equivalent Ge and three equivalent Si atoms. There are two shorter (3.05 Å) and two longer (3.07 Å) Ce–Ge bond lengths. There are a spread of Ce–Si bond distances ranging from 3.08–3.27 Å. Ge is bonded in a 9-coordinate geometry to seven Ce and two equivalent Si atoms. Both Ge–Si bond lengths are 2.57 Å. Si is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AcCe3 by Materials Project

AcCe3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ac is bonded to twelve Ce atoms to form AcCe12 cuboctahedra that share corners with four equivalent AcCe12 cuboctahedra, corners with eight equivalent CeAc4Ce8 cuboctahedra, edges with eight equivalent AcCe12 cuboctahedra, edges with sixteen equivalent CeAc4Ce8 cuboctahedra, faces with four equivalent AcCe12 cuboctahedra, and faces with fourteen CeAc4Ce8 cuboctahedra. There are four shorter (3.53 Å) and eight longer (3.54 Å) Ac–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Ac and eight Ce atoms to form CeAc4Ce8 cuboctahedra that share corners with twelve equivalent CeAc4Ce8 cuboctahedra, edges with eight equivalent AcCe12 cuboctahedra, edges with sixteen CeAc4Ce8 cuboctahedra, faces with four equivalent AcCe12 cuboctahedra, and faces with fourteen CeAc4Ce8 cuboctahedra. There are four shorter (3.53 Å) and four longer (3.54 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to four equivalent Ac and eight equivalent Ce atoms to form CeAc4Ce8 cuboctahedra that share corners with four equivalent CeAc4Ce8 cuboctahedra, corners with eight equivalent AcCe12 cuboctahedra, edges with twenty-four CeAc4Ce8 cuboctahedra, faces with six equivalent AcCe12 cuboctahedra, and faces with twelve CeAc4Ce8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCe3V4O16 by Materials Project

CaCe3V4O16 is Zircon-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.55 Å) Ca–O bond lengths. There are two inequivalent Ce+3.33+ sites. In the first Ce+3.33+ site, Ce+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.50 Å) Ce–O bond lengths. In the second Ce+3.33+ site, Ce+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.37–2.51 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.77 Å) V–O bond length. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.75 Å. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ce+3.33+ and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ce+3.33+, and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ce+3.33+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ce+3.33+, and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Sm by Materials Project

SmCe3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded to twelve Ce atoms to form SmCe12 cuboctahedra that share corners with four equivalent SmCe12 cuboctahedra, corners with eight equivalent CeCe8Sm4 cuboctahedra, edges with eight equivalent SmCe12 cuboctahedra, edges with sixteen equivalent CeCe8Sm4 cuboctahedra, faces with four equivalent SmCe12 cuboctahedra, and faces with fourteen CeCe8Sm4 cuboctahedra. There are four shorter (3.42 Å) and eight longer (3.45 Å) Sm–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Sm and eight Ce atoms to form CeCe8Sm4 cuboctahedra that share corners with twelve equivalent CeCe8Sm4 cuboctahedra, edges with eight equivalent SmCe12 cuboctahedra, edges with sixteen CeCe8Sm4 cuboctahedra, faces with four equivalent SmCe12 cuboctahedra, and faces with fourteen CeCe8Sm4 cuboctahedra. There are four shorter (3.42 Å) and four longer (3.45 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to four equivalent Sm and eight equivalent Ce atoms to form CeCe8Sm4 cuboctahedra that share corners with four equivalent CeCe8Sm4 cuboctahedra, corners with eight equivalent SmCe12 cuboctahedra, edges with twenty-four CeCe8Sm4 cuboctahedra, faces with six equivalent SmCe12 cuboctahedra, and faces with twelve CeCe8Sm4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Ho by Materials Project

HoCe3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Ce atoms to form HoCe12 cuboctahedra that share corners with four equivalent HoCe12 cuboctahedra, corners with eight equivalent CeCe8Ho4 cuboctahedra, edges with eight equivalent HoCe12 cuboctahedra, edges with sixteen equivalent CeCe8Ho4 cuboctahedra, faces with four equivalent HoCe12 cuboctahedra, and faces with fourteen CeCe8Ho4 cuboctahedra. There are four shorter (3.38 Å) and eight longer (3.41 Å) Ho–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Ho and eight Ce atoms to form CeCe8Ho4 cuboctahedra that share corners with twelve equivalent CeCe8Ho4 cuboctahedra, edges with eight equivalent HoCe12 cuboctahedra, edges with sixteen CeCe8Ho4 cuboctahedra, faces with four equivalent HoCe12 cuboctahedra, and faces with fourteen CeCe8Ho4 cuboctahedra. There are four shorter (3.38 Å) and four longer (3.41 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to four equivalent Ho and eight equivalent Ce atoms to form CeCe8Ho4 cuboctahedra that share corners with four equivalent CeCe8Ho4 cuboctahedra, corners with eight equivalent HoCe12 cuboctahedra, edges with twenty-four CeCe8Ho4 cuboctahedra, faces with six equivalent HoCe12 cuboctahedra, and faces with twelve CeCe8Ho4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Mg by Materials Project

MgCe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Ce atoms to form MgCe9Mg3 cuboctahedra that share corners with nine equivalent MgCe9Mg3 cuboctahedra, corners with nine equivalent CeCe6Mg6 cuboctahedra, edges with six equivalent MgCe9Mg3 cuboctahedra, edges with twelve equivalent CeCe8Mg4 cuboctahedra, faces with five equivalent MgCe9Mg3 cuboctahedra, and faces with fifteen CeCe8Mg4 cuboctahedra. All Mg–Mg bond lengths are 3.33 Å. There are three shorter (3.33 Å) and six longer (3.41 Å) Mg–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Mg and eight Ce atoms to form CeCe8Mg4 cuboctahedra that share corners with eighteen equivalent CeCe8Mg4 cuboctahedra, edges with eight equivalent MgCe9Mg3 cuboctahedra, edges with ten CeCe8Mg4 cuboctahedra, faces with eight equivalent MgCe9Mg3 cuboctahedra, and faces with twelve CeCe8Mg4 cuboctahedra. There are six shorter (3.33 Å) and two longer (3.41 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to six equivalent Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with eighteen equivalent MgCe9Mg3 cuboctahedra, edges with eighteen CeCe8Mg4 cuboctahedra, faces with six equivalent MgCe9Mg3 cuboctahedra, and faces with fourteen CeCe8Mg4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3In4Ge by Materials Project

Ce3In4Ge crystallizes in the tetragonal I4/mcm 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 six equivalent In and two equivalent Ge atoms. There are two shorter (3.09 Å) and four longer (3.32 Å) Ce–In bond lengths. Both Ce–Ge bond lengths are 3.12 Å. In the second Ce site, Ce is bonded in a 2-coordinate geometry to eight equivalent In and two equivalent Ge atoms. All Ce–In bond lengths are 3.29 Å. Both Ce–Ge bond lengths are 2.89 Å. In is bonded in a 1-coordinate geometry to five Ce and three equivalent In atoms. There are two shorter (2.88 Å) and one longer (2.95 Å) In–In bond lengths. Ge is bonded to six Ce atoms to form corner-sharing GeCe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Co17H3 by Materials Project

Ce2Co17H3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 3-coordinate geometry to eight Co and three equivalent H atoms. There are two shorter (2.87 Å) and six longer (3.16 Å) Ce–Co bond lengths. All Ce–H bond lengths are 2.45 Å. In the second Ce site, Ce is bonded in a trigonal planar geometry to three equivalent H atoms. All Ce–H bond lengths are 2.40 Å. There are four 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 four equivalent CoCe2Co10 cuboctahedra, corners with two equivalent HCe2Co4 octahedra, faces with six equivalent CoCe2Co10 cuboctahedra, and faces with four equivalent HCe2Co4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Co–Co bond distances ranging from 2.39–2.57 Å. In the second Co site, Co is bonded in a single-bond geometry to four Co and one H atom. Both Co–Co bond lengths are 2.65 Å. The Co–H bond length is 1.83 Å. In the third Co site, Co is bonded in a 2-coordinate geometry to one Ce and thirteen Co atoms. There are one shorter (2.33 Å) and three longer (2.62 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a single-bond geometry to three Co and one H atom. The Co–H bond length is 1.82 Å. H is bonded to two Ce and four Co atoms to form HCe2Co4 octahedra that share corners with two equivalent CoCe2Co10 cuboctahedra, corners with four equivalent HCe2Co4 octahedra, and faces with four equivalent CoCe2Co10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2SeS by Materials Project

Ce2SeS is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Se and two equivalent S atoms to form a mixture of edge and corner-sharing CeSe4S2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Se bond lengths are 2.91 Å. Both Ce–S bond lengths are 2.91 Å. In the second Ce site, Ce is bonded to two equivalent Se and four equivalent S atoms to form CeSe2S4 octahedra that share corners with six equivalent CeSe2S4 octahedra and edges with twelve CeSe4S2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ce–Se bond lengths are 2.91 Å. All Ce–S bond lengths are 2.91 Å. Se is bonded to six Ce atoms to form SeCe6 octahedra that share corners with six equivalent SeCe6 octahedra, edges with four equivalent SeCe6 octahedra, and edges with eight equivalent SCe6 octahedra. The corner-sharing octahedral tilt angles are 0°. S is bonded to six Ce atoms to form SCe6 octahedra that share corners with six equivalent SCe6 octahedra, edges with four equivalent SCe6 octahedra, and edges with eight equivalent SeCe6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2TeMo6(H6O7)6 by Materials Project

Ce2Mo6Te(H14O19)2(H2O)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four water molecules and one Ce2Mo6Te(H14O19)2 framework. In the Ce2Mo6Te(H14O19)2 framework, Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.42–2.73 Å. There are three 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 1.74–2.35 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 1.74–2.33 Å. In the third 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 1.74–2.34 Å. There are fourteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the ninth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.93–1.98 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Mo and one Te atom. In the second O site, O is bonded in a 4-coordinate geometry to two Mo, one H, and one Te atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Mo and one H atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ce and one Mo atom. In the seventh O site, O is bonded to two Mo, one H, and one Te atom to form distorted corner-sharing OTeMo2H trigonal pyramids. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Mo and one H atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ce and one Mo atom. In the tenth O site, O is bonded in a single-bond geometry to 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 bent 150 degrees geometry to one Ce and one Mo atom. In the thirteenth O site, O is bonded in a water-like geometry to one Ce and two H atoms. In the fourteenth O site, O is bonded in a water-like geometry to one Ce and two H atoms. In the fifteenth O site, O is bonded in a water-like geometry to one Ce and two H atoms. In the sixteenth O site, O is bonded in a water-like geometry to one Ce and two H atoms. In the seventeenth O site, O is bonded in a water-like geometry to one Ce and two H atoms. In the eighteenth O site, O is bonded in a water-like geometry to one Ce and two H atoms. In the nineteenth O site, O is bonded in a water-like geometry to two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce6SiNi4 by Materials Project

Ce6Ni4Si crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.66–2.98 Å. In the second Ce site, Ce is bonded in a 1-coordinate geometry to five equivalent Ni and two equivalent Si atoms. There are a spread of Ce–Ni bond distances ranging from 2.83–3.27 Å. Both Ce–Si bond lengths are 3.01 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to eight Ce and one Si atom. The Ni–Si bond length is 2.38 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to six equivalent Ce and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.34 Å. Si is bonded in a distorted q6 geometry to six equivalent Ce and three equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2BiN by Materials Project

Ce2BiN crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Bi and four equivalent N atoms to form a mixture of distorted face and edge-sharing CeBi4N4 trigonal pyramids. All Ce–Bi bond lengths are 3.63 Å. All Ce–N bond lengths are 2.48 Å. In the second Ce site, Ce is bonded in a distorted single-bond geometry to five equivalent Bi and one N atom. There are four shorter (3.32 Å) and one longer (3.39 Å) Ce–Bi bond lengths. The Ce–N bond length is 2.22 Å. Bi is bonded to nine Ce atoms to form a mixture of distorted face, edge, and corner-sharing BiCe9 square pyramids. N is bonded in a 5-coordinate geometry to five Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Ecologically inspired metrics for transitioning to a sustainable and resilient circular economy with application to multilayer plastic films

Current Circular Economy (CE) frameworks applied to product chains exhibit notable shortcomings. These include neglecting the resilience and robustness of design, requiring detailed economic and environmental data for impact assessment, and relying on qualitative rather than quantitative metrics capturing certain CE design aspects. In the current contribution, we addressed these shortcomings by developing an Ecologically inspired (Eco-inspired) Framework using the mathematical foundations of Ecological Network Analysis (ENA). While ENA metrics have previously found application in designing circular economies, particularly in Industrial Symbiosis (IS) networks, our adaptation tailors these metrics for use in product-level CE, recognizing the inherent distinctions between product-level CE and IS. Our Eco-inspired Framework comprises three key categories to provide holistic and granular-level metrics for designing product-level CE. The first set of metrics assesses circularity and resource efficiency. The second set gauges network intensity and robustness as complementary indicators ensuring a CE is both sustainable and resilient. The third group of metrics evaluates enhancement potential of CE strategies through introducing quantitative metrics for measuring the degree of closed-loop strategies and average circularity level of a CE design. The three comprehensive set of indicators within the Eco-inspired Framework uniquely captures various facets of circular design, whether originating from technological innovations and recovery improvement at the end of life (EoL), shifts in human consumption patterns, alterations in product design, or changes in business models. The framework’s application is tested in designing a CE for multilayer Polyethylene-Polyamide (PE-PA) films. Using the Eco-inspired Framework, we identified the best strategy for designing a resilient and sustainable CE for PE-PA films. A diverse set of EoL strategies along with a reduction in product consumption can improve circularity and resilience by 650% and 255%, respectively, and mitigate greenhouse gas emissions by 90%. The framework minimizes trade-offs between sustainability and circularity goals and offers insights on how to enhance each strategy for achieving a resilient and sustainable CE for products.

54 ENVIRONMENTAL SCIENCES↗