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DOE OSTI2020

Materials Data on Ce16Ru9 by Materials Project

Ce16Ru9 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to one Ce and six Ru atoms. The Ce–Ce bond length is 3.98 Å. There are a spread of Ce–Ru bond distances ranging from 3.06–3.18 Å. In the second Ce site, Ce is bonded in a 2-coordinate geometry to one Ce and four Ru atoms. The Ce–Ce bond length is 3.33 Å. There are a spread of Ce–Ru bond distances ranging from 2.59–3.13 Å. In the third Ce site, Ce is bonded to one Ce and four Ru atoms to form a mixture of distorted edge and corner-sharing CeCeRu4 trigonal pyramids. The Ce–Ce bond length is 3.48 Å. There are a spread of Ce–Ru bond distances ranging from 2.67–3.01 Å. In the fourth Ce site, Ce is bonded in a 4-coordinate geometry to one Ce and four Ru atoms. The Ce–Ce bond length is 3.79 Å. There are two shorter (2.86 Å) and two longer (3.20 Å) Ce–Ru bond lengths. In the fifth Ce site, Ce is bonded in a 5-coordinate geometry to five Ru atoms. There are a spread of Ce–Ru bond distances ranging from 2.65–3.44 Å. In the sixth Ce site, Ce is bonded in a 12-coordinate geometry to twelve Ce and six equivalent Ru atoms. All Ce–Ru bond lengths are 3.74 Å. In the seventh Ce site, Ce is bonded in a 6-coordinate geometry to twelve Ce and six equivalent Ru atoms. All Ce–Ru bond lengths are 3.88 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 3-coordinate geometry to nine Ce atoms. In the second Ru site, Ru is bonded in a 7-coordinate geometry to nine Ce atoms. In the third Ru site, Ru is bonded in a 7-coordinate geometry to seven Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4C10O31 by Materials Project

(Ce2C5O14)4(O2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one oxygen molecule, one water molecule, and one Ce2C5O14 framework. In the Ce2C5O14 framework, there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.00–2.95 Å. In the second Ce site, Ce is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.00–3.09 Å. In the third Ce site, Ce is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.81 Å. In the fourth Ce site, Ce is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ce–O bond distances ranging from 2.24–2.82 Å. There are ten inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the seventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the eighth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the ninth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.26 Å. In the tenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.26 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Ce and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ce and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ce and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Ce and one C atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Ce atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Ce atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one C atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one C atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Ce and one C atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Ce and one C atom. In the eleventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the twelfth 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 thirteenth O site, O is bonded in a single-bond geometry to two Ce and one C atom. In the fourteenth O site, O is bonded in a single-bond geometry to two Ce and one C atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one O atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one O atom. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one C atom. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one C atom. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one C atom. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one C atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to two Ce and one C atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to two Ce and one C atom. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to one Ce and one C atom. In the twenty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one C atom. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one C atom. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one C atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to two Ce and one C atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to two Ce and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeEr by Materials Project

ErCe is beta-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded to nine Er and three equivalent Ce atoms to form ErCe3Er9 cuboctahedra that share corners with six equivalent CeCe9Er3 cuboctahedra, corners with nine ErCe3Er9 cuboctahedra, edges with six equivalent CeCe6Er6 cuboctahedra, edges with fifteen ErCe6Er6 cuboctahedra, faces with seven CeCe9Er3 cuboctahedra, and faces with twelve ErCe3Er9 cuboctahedra. There are three shorter (3.48 Å) and six longer (3.55 Å) Er–Er bond lengths. All Er–Ce bond lengths are 3.46 Å. In the second Er site, Er is bonded to six equivalent Er and six Ce atoms to form ErCe6Er6 cuboctahedra that share corners with six equivalent CeCe9Er3 cuboctahedra, corners with nine ErCe3Er9 cuboctahedra, edges with nine ErCe3Er9 cuboctahedra, edges with twelve CeCe9Er3 cuboctahedra, faces with six equivalent ErCe6Er6 cuboctahedra, and faces with thirteen CeCe9Er3 cuboctahedra. All Er–Er bond lengths are 3.55 Å. There are three shorter (3.44 Å) and three longer (3.50 Å) Er–Ce bond lengths. In the third Er site, Er is bonded to nine Er and three equivalent Ce atoms to form ErCe3Er9 cuboctahedra that share corners with six equivalent ErCe3Er9 cuboctahedra, corners with nine CeCe6Er6 cuboctahedra, edges with nine CeCe9Er3 cuboctahedra, edges with twelve ErCe3Er9 cuboctahedra, faces with seven CeCe9Er3 cuboctahedra, and faces with twelve ErCe3Er9 cuboctahedra. All Er–Er bond lengths are 3.55 Å. All Er–Ce bond lengths are 3.46 Å. In the fourth Er site, Er is bonded to six equivalent Er and six Ce atoms to form ErCe6Er6 cuboctahedra that share corners with six equivalent CeCe9Er3 cuboctahedra, corners with nine ErCe3Er9 cuboctahedra, edges with nine ErCe3Er9 cuboctahedra, edges with twelve CeCe9Er3 cuboctahedra, faces with six equivalent ErCe6Er6 cuboctahedra, and faces with thirteen CeCe9Er3 cuboctahedra. All Er–Er bond lengths are 3.55 Å. There are three shorter (3.44 Å) and three longer (3.50 Å) Er–Ce bond lengths. In the fifth Er site, Er is bonded to six equivalent Er and six Ce atoms to form ErCe6Er6 cuboctahedra that share corners with six equivalent CeCe9Er3 cuboctahedra, corners with nine ErCe3Er9 cuboctahedra, edges with nine ErCe6Er6 cuboctahedra, edges with twelve CeCe9Er3 cuboctahedra, faces with six equivalent ErCe6Er6 cuboctahedra, and faces with thirteen CeCe9Er3 cuboctahedra. All Er–Er bond lengths are 3.55 Å. There are three shorter (3.44 Å) and three longer (3.50 Å) Er–Ce bond lengths. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded to three equivalent Er and nine Ce atoms to form CeCe9Er3 cuboctahedra that share corners with six equivalent CeCe9Er3 cuboctahedra, corners with twelve ErCe3Er9 cuboctahedra, edges with six equivalent ErCe3Er9 cuboctahedra, edges with twelve CeCe9Er3 cuboctahedra, faces with eight ErCe3Er9 cuboctahedra, and faces with twelve CeCe9Er3 cuboctahedra. There are three shorter (3.42 Å) and six longer (3.55 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to six Er and six equivalent Ce atoms to form CeCe6Er6 cuboctahedra that share corners with six equivalent ErCe3Er9 cuboctahedra, corners with twelve CeCe6Er6 cuboctahedra, edges with six equivalent CeCe6Er6 cuboctahedra, edges with twelve ErCe3Er9 cuboctahedra, faces with seven CeCe6Er6 cuboctahedra, and faces with thirteen ErCe3Er9 cuboctahedra. All Ce–Ce bond lengths are 3.55 Å. In the third Ce site, Ce is bonded to three equivalent Er and nine Ce atoms to form CeCe9Er3 cuboctahedra that share corners with three equivalent ErCe3Er9 cuboctahedra, corners with twelve CeCe6Er6 cuboctahedra, edges with nine ErCe6Er6 cuboctahedra, edges with twelve CeCe9Er3 cuboctahedra, faces with six equivalent ErCe6Er6 cuboctahedra, and faces with thirteen CeCe9Er3 cuboctahedra. All Ce–Ce bond lengths are 3.55 Å. In the fourth Ce site, Ce is bonded to six Er and six equivalent Ce atoms to form CeCe6Er6 cuboctahedra that share corners with six equivalent ErCe3Er9 cuboctahedra, corners with twelve CeCe9Er3 cuboctahedra, edges with six equivalent CeCe6Er6 cuboctahedra, edges with twelve ErCe3Er9 cuboctahedra, faces with seven CeCe9Er3 cuboctahedra, and faces with thirteen ErCe3Er9 cuboctahedra. All Ce–Er bond lengths are 3.46 Å. All Ce–Ce bond lengths are 3.55 Å. In the fifth Ce site, Ce is bonded to six Er and six equivalent Ce atoms to form CeCe6Er6 cuboctahedra that share corners with six equivalent ErCe3Er9 cuboctahedra, corners with twelve CeCe9Er3 cuboctahedra, edges with six equivalent CeCe6Er6 cuboctahedra, edges with twelve ErCe6Er6 cuboctahedra, faces with seven CeCe9Er3 cuboctahedra, and faces with thirteen ErCe3Er9 cuboctahedra. All Ce–Er bond lengths are 3.46 Å. All Ce–Ce bond lengths are 3.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Ce2Se3)4 by Materials Project

Ca(Ce2Se3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca is bonded to eight Se atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, and faces with eight CeSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 2.99–3.19 Å. There are eight inequivalent Ce sites. In the first Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 3.00–3.17 Å. In the second Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.17 Å. In the third Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven CeSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.17 Å. In the fourth Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with two equivalent CaSe8 hexagonal bipyramids, corners with six CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.16 Å. In the fifth Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with eight CeSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two CeSe8 hexagonal bipyramids, and faces with eight CeSe8 hexagonal bipyramids. There are four shorter (3.00 Å) and four longer (3.16 Å) Ce–Se bond lengths. In the sixth Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.17 Å. In the seventh Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with eight CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, faces with two equivalent CaSe8 hexagonal bipyramids, and faces with six CeSe8 hexagonal bipyramids. There are four shorter (3.01 Å) and four longer (3.16 Å) Ce–Se bond lengths. In the eighth Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven CeSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three CeSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.99–3.17 Å. There are twelve inequivalent Se sites. In the first Se site, Se is bonded to one Ca and five Ce atoms to form distorted SeCaCe5 octahedra that share corners with fifteen SeCaCe5 octahedra, edges with six SeCaCe5 octahedra, and faces with five SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the second Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the third Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fourth Se site, Se is bonded to six Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the fifth Se site, Se is bonded to six Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the sixth Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the seventh Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eighth Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the ninth Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the tenth Se site, Se is bonded to six Ce atoms to form distorted SeCe6 octahedra that share corners with fifteen SeCaCe5 octahedra, edges with six SeCaCe5 octahedra, and faces with five SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eleventh Se site, Se is bonded to one Ca and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCaCe5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the twelfth Se site, Se is bonded to six Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCu4Sn by Materials Project

CeCu4Sn crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and four Sn atoms. There are a spread of Ce–Cu bond distances ranging from 2.91–3.43 Å. There are a spread of Ce–Sn bond distances ranging from 3.34–3.54 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and four Sn atoms. There are a spread of Ce–Cu bond distances ranging from 2.91–3.47 Å. There are a spread of Ce–Sn bond distances ranging from 3.32–3.57 Å. In the third Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and four Sn atoms. There are a spread of Ce–Cu bond distances ranging from 2.90–3.45 Å. There are a spread of Ce–Sn bond distances ranging from 3.34–3.54 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and four Sn atoms. There are a spread of Ce–Cu bond distances ranging from 2.90–3.49 Å. There are a spread of Ce–Sn bond distances ranging from 3.33–3.55 Å. There are sixteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 8-coordinate geometry to three Ce, four Cu, and two Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.44–2.68 Å. There are one shorter (2.81 Å) and one longer (3.34 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 8-coordinate geometry to three Ce, four Cu, and two equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.42–2.69 Å. There are one shorter (2.84 Å) and one longer (3.29 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 8-coordinate geometry to three Ce, four Cu, and two equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.43–2.66 Å. There are one shorter (2.84 Å) and one longer (3.28 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, five Cu, and two Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.64 Å. There are one shorter (2.61 Å) and one longer (2.64 Å) Cu–Sn bond lengths. In the fifth Cu site, Cu is bonded in a 9-coordinate geometry to three Ce, four Cu, and two Sn atoms. There are one shorter (2.56 Å) and one longer (2.57 Å) Cu–Cu bond lengths. There are one shorter (2.72 Å) and one longer (2.74 Å) Cu–Sn bond lengths. In the sixth Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, five Cu, and two Sn atoms. There are one shorter (2.46 Å) and one longer (2.66 Å) Cu–Cu bond lengths. There are one shorter (2.67 Å) and one longer (2.83 Å) Cu–Sn bond lengths. In the seventh Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, five Cu, and two Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.57–2.65 Å. There are one shorter (2.61 Å) and one longer (2.64 Å) Cu–Sn bond lengths. In the eighth Cu site, Cu is bonded in a 9-coordinate geometry to three Ce, five Cu, and two Sn atoms. There are one shorter (2.57 Å) and one longer (2.61 Å) Cu–Cu bond lengths. There are one shorter (2.67 Å) and one longer (2.83 Å) Cu–Sn bond lengths. In the ninth Cu site, Cu is bonded in a 1-coordinate geometry to three Ce, four Cu, and two Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.57–2.70 Å. There are one shorter (2.70 Å) and one longer (2.75 Å) Cu–Sn bond lengths. In the tenth Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, five Cu, and two Sn atoms. There are one shorter (2.58 Å) and one longer (2.59 Å) Cu–Cu bond lengths. There are one shorter (2.67 Å) and one longer (2.87 Å) Cu–Sn bond lengths. In the eleventh Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, five Cu, and two Sn atoms. The Cu–Cu bond length is 2.54 Å. Both Cu–Sn bond lengths are 2.63 Å. In the twelfth Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, five Cu, and two Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.43–2.68 Å. There are one shorter (2.63 Å) and one longer (2.64 Å) Cu–Sn bond lengths. In the thirteenth Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, five Cu, and two Sn atoms. There are one shorter (2.59 Å) and one longer (2.68 Å) Cu–Cu bond lengths. There are one shorter (2.70 Å) and one longer (2.80 Å) Cu–Sn bond lengths. In the fourteenth Cu site, Cu is bonded in a 8-coordinate geometry to three Ce, four Cu, and two Sn atoms. There are one shorter (2.82 Å) and one longer (3.33 Å) Cu–Sn bond lengths. In the fifteenth Cu site, Cu is bonded in a 9-coordinate geometry to three Ce, four Cu, and two Sn atoms. There are one shorter (2.70 Å) and one longer (2.75 Å) Cu–Sn bond lengths. In the sixteenth Cu site, Cu is bonded in a 9-coordinate geometry to three Ce, four Cu, and two Sn atoms. There are one shorter (2.71 Å) and one longer (2.73 Å) Cu–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Ce and seven Cu atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four Ce and nine Cu atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four Ce and nine Cu atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to four Ce and seven Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4ZrCo25 by Materials Project

Ce4ZrCo25 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.79–3.22 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.79–3.16 Å. In the third Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.79–3.15 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.80–3.22 Å. Zr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.75–3.15 Å. There are twenty-five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.86 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.85 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.81 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.87 Å. In the fifth Co site, Co is bonded in a 12-coordinate geometry to one Ce, two equivalent Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.79 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to one Ce, two equivalent Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.45 Å. In the seventh Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are four shorter (2.44 Å) and two longer (2.46 Å) Co–Co bond lengths. In the eighth Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are four shorter (2.44 Å) and two longer (2.46 Å) Co–Co bond lengths. In the ninth Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. All Co–Co bond lengths are 2.45 Å. In the tenth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.46 Å. In the eleventh Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.48 Å. In the twelfth Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are three shorter (2.43 Å) and one longer (2.44 Å) Co–Co bond lengths. In the thirteenth Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are three shorter (2.43 Å) and one longer (2.44 Å) Co–Co bond lengths. In the fourteenth Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.48 Å. In the fifteenth Co site, Co is bonded to four equivalent Zr and eight Co atoms to form CoZr4Co8 cuboctahedra that share corners with sixteen CoCe4Co8 cuboctahedra, edges with ten CoZr4Co8 cuboctahedra, and faces with ten CoZr4Co8 cuboctahedra. All Co–Co bond lengths are 2.36 Å. In the sixteenth Co site, Co is bonded to two equivalent Ce, two equivalent Zr, and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe2Zr2Co8 cuboctahedra. There are one shorter (2.32 Å) and one longer (2.53 Å) Co–Co bond lengths. In the seventeenth Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.44 Å) Co–Co bond lengths. In the eighteenth Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. Both Co–Co bond lengths are 2.43 Å. In the nineteenth Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.43 Å) Co–Co bond lengths. In the twentieth Co site, Co is bonded to two equivalent Ce, two equivalent Zr, and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe2Zr2Co8 cuboctahedra. There are one shorter (2.32 Å) and one longer (2.53 Å) Co–Co bond lengths. In the twenty-first Co site, Co is bonded to two equivalent Ce, two equivalent Zr, and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe2Zr2Co8 cuboctahedra. In the twenty-second Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. In the twenty-third Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. In the twenty-fourth Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. In the twenty-fifth Co site, Co is bonded to two equivalent Ce, two equivalent Zr, and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe2Zr2Co8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce8Ni18P11 by Materials Project

Ce8Ni18P11 crystallizes in the hexagonal P-6m2 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 ten Ni and six P atoms. There are a spread of Ce–Ni bond distances ranging from 2.94–3.10 Å. There are two shorter (2.94 Å) and four longer (2.99 Å) Ce–P bond lengths. In the second Ce site, Ce is bonded in a 2-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Ce–Ni bond distances ranging from 2.85–3.16 Å. All Ce–P bond lengths are 3.08 Å. In the third Ce site, Ce is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Ce–Ni bond distances ranging from 2.99–3.08 Å. There are a spread of Ce–P bond distances ranging from 2.95–3.01 Å. In the fourth Ce site, Ce is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are four shorter (3.00 Å) and four longer (3.07 Å) Ce–Ni bond lengths. There are four shorter (2.97 Å) and two longer (3.01 Å) Ce–P bond lengths. In the fifth Ce site, Ce is bonded to six equivalent Ni and six equivalent P atoms to form face-sharing CeNi6P6 cuboctahedra. All Ce–Ni bond lengths are 3.00 Å. All Ce–P bond lengths are 2.99 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted trigonal planar geometry to six Ce and three P atoms. There are two shorter (2.25 Å) and one longer (2.29 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded to four Ce and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiCe4P4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.33 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded to four Ce and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiCe4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.33 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ce and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.43–2.48 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to six Ce and three P atoms. All Ni–P bond lengths are 2.28 Å. In the sixth Ni site, Ni is bonded to four Ce and four P atoms to form a mixture of distorted edge and face-sharing NiCe4P4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.32 Å) Ni–P bond lengths. In the seventh Ni site, Ni is bonded in a 3-coordinate geometry to three Ce, one Ni, and three P atoms. There are one shorter (2.21 Å) and two longer (2.35 Å) Ni–P bond lengths. In the eighth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Ce, four equivalent Ni, and one P atom. The Ni–P bond length is 2.17 Å. In the ninth Ni site, Ni is bonded in a 3-coordinate geometry to six Ce and three P atoms. There are one shorter (2.27 Å) and two longer (2.29 Å) Ni–P bond lengths. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Ce and five Ni atoms. In the second P site, P is bonded in a 3-coordinate geometry to six Ce and three Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Ce and five Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four Ce and five Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Ni atoms. In the sixth P site, P is bonded in a 3-coordinate geometry to six equivalent Ce and three equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Sc by Materials Project

Ce3Sc crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded to nine Ce and three equivalent Sc atoms to form CeCe9Sc3 cuboctahedra that share corners with twelve CeCe9Sc3 cuboctahedra, edges with six equivalent ScCe6Sc6 cuboctahedra, edges with eighteen CeCe9Sc3 cuboctahedra, faces with six equivalent ScCe6Sc6 cuboctahedra, and faces with twelve CeCe9Sc3 cuboctahedra. There are three shorter (3.38 Å) and six longer (3.39 Å) Ce–Ce bond lengths. All Ce–Sc bond lengths are 3.39 Å. In the second Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with six equivalent CeCe12 cuboctahedra, corners with six equivalent ScCe6Sc6 cuboctahedra, edges with six equivalent ScCe6Sc6 cuboctahedra, edges with eighteen CeCe9Sc3 cuboctahedra, and faces with eighteen CeCe9Sc3 cuboctahedra. All Ce–Ce bond lengths are 3.39 Å. In the third Ce site, Ce is bonded to nine Ce and three equivalent Sc atoms to form CeCe9Sc3 cuboctahedra that share corners with seventeen CeCe13Sc3 cuboctahedra, edges with six equivalent ScCe6Sc6 cuboctahedra, edges with sixteen CeCe13Sc3 cuboctahedra, faces with six equivalent ScCe6Sc6 cuboctahedra, and faces with fifteen CeCe9Sc3 cuboctahedra. There are three shorter (3.38 Å) and six longer (3.39 Å) Ce–Ce bond lengths. All Ce–Sc bond lengths are 3.39 Å. In the fourth Ce site, Ce is bonded to sixteen Ce atoms to form CeCe16 cuboctahedra that share corners with six ScCe6Sc6 cuboctahedra, corners with sixteen CeCe9Sc3 cuboctahedra, edges with six ScCe6Sc6 cuboctahedra, edges with eighteen CeCe9Sc3 cuboctahedra, and faces with thirty-four CeCe9Sc3 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.39–6.78 Å. In the fifth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with six ScCe6Sc6 cuboctahedra, corners with eleven CeCe13Sc3 cuboctahedra, edges with six ScCe6Sc6 cuboctahedra, edges with sixteen CeCe9Sc3 cuboctahedra, and faces with twenty-one CeCe9Sc3 cuboctahedra. There are six shorter (3.38 Å) and six longer (3.39 Å) Ce–Ce bond lengths. In the sixth Ce site, Ce is bonded to thirteen Ce and three equivalent Sc atoms to form CeCe13Sc3 cuboctahedra that share corners with five equivalent ScCe6Sc6 cuboctahedra, corners with seventeen CeCe9Sc3 cuboctahedra, edges with four equivalent ScCe6Sc6 cuboctahedra, edges with twenty CeCe9Sc3 cuboctahedra, faces with nine equivalent ScCe6Sc6 cuboctahedra, and faces with twenty-five CeCe13Sc3 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.39–6.78 Å. All Ce–Sc bond lengths are 3.39 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six equivalent Ce and six equivalent Sc atoms to form ScCe6Sc6 cuboctahedra that share corners with six CeCe12 cuboctahedra, corners with six equivalent ScCe6Sc6 cuboctahedra, edges with six equivalent ScCe6Sc6 cuboctahedra, edges with eighteen CeCe9Sc3 cuboctahedra, faces with six equivalent ScCe6Sc6 cuboctahedra, and faces with twelve equivalent CeCe9Sc3 cuboctahedra. All Sc–Sc bond lengths are 3.39 Å. In the second Sc site, Sc is bonded to six Ce and six equivalent Sc atoms to form ScCe6Sc6 cuboctahedra that share corners with six equivalent ScCe6Sc6 cuboctahedra, corners with eleven CeCe13Sc3 cuboctahedra, edges with six equivalent ScCe6Sc6 cuboctahedra, edges with sixteen CeCe9Sc3 cuboctahedra, faces with six equivalent ScCe6Sc6 cuboctahedra, and faces with fifteen CeCe9Sc3 cuboctahedra. All Sc–Sc bond lengths are 3.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Al by Materials Project

Ce3Al crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to eight Ce and four Al atoms. There are a spread of Ce–Ce bond distances ranging from 3.16–3.72 Å. There are a spread of Ce–Al bond distances ranging from 3.20–3.41 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to eight Ce and four Al atoms. There are a spread of Ce–Ce bond distances ranging from 2.81–3.56 Å. There are a spread of Ce–Al bond distances ranging from 3.17–3.63 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to eight Ce and four Al atoms. There are a spread of Ce–Ce bond distances ranging from 2.94–3.74 Å. There are a spread of Ce–Al bond distances ranging from 3.19–3.65 Å. In the fourth Ce site, Ce is bonded in a 12-coordinate geometry to eight Ce and four Al atoms. There are a spread of Ce–Ce bond distances ranging from 2.88–3.76 Å. There are a spread of Ce–Al bond distances ranging from 3.08–3.38 Å. In the fifth Ce site, Ce is bonded in a 12-coordinate geometry to eight Ce and four Al atoms. There are a spread of Ce–Al bond distances ranging from 3.20–3.70 Å. In the sixth Ce site, Ce is bonded in a 12-coordinate geometry to eight Ce and four Al atoms. There are a spread of Ce–Al bond distances ranging from 3.10–3.37 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Ce atoms to form a mixture of distorted corner and face-sharing AlCe12 cuboctahedra. In the second Al site, Al is bonded to twelve Ce atoms to form a mixture of corner and face-sharing AlCe12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Zn2Cu5 by Materials Project

Ce2Cu5Zn2 crystallizes in the trigonal R-3m 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 twelve Cu and six Zn atoms. There are six shorter (3.01 Å) and six longer (3.31 Å) Ce–Cu bond lengths. All Ce–Zn bond lengths are 3.36 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to nine equivalent Cu and three equivalent Zn atoms. There are six shorter (3.07 Å) and three longer (3.12 Å) Ce–Cu bond lengths. All Ce–Zn bond lengths are 3.06 Å. In the third Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and six Zn atoms. There are six shorter (3.01 Å) and six longer (3.31 Å) Ce–Cu bond lengths. All Ce–Zn bond lengths are 3.36 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and six Zn atoms. There are six shorter (3.01 Å) and six longer (3.31 Å) Ce–Cu bond lengths. All Ce–Zn bond lengths are 3.36 Å. In the fifth Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and six Zn atoms. There are six shorter (3.01 Å) and six longer (3.31 Å) Ce–Cu bond lengths. All Ce–Zn bond lengths are 3.36 Å. In the sixth Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and six Zn atoms. There are six shorter (3.01 Å) and six longer (3.31 Å) Ce–Cu bond lengths. All Ce–Zn bond lengths are 3.36 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to five Ce, six Cu, and one Zn atom to form distorted CuCe5ZnCu6 cuboctahedra that share corners with eight ZnCe4Zn4Cu4 cuboctahedra, corners with nine equivalent CuCe5ZnCu6 cuboctahedra, edges with four equivalent CuCe5ZnCu6 cuboctahedra, edges with four ZnCe4Zn4Cu4 cuboctahedra, faces with four ZnCe4Zn4Cu4 cuboctahedra, and faces with ten equivalent CuCe5ZnCu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.62 Å. The Cu–Zn bond length is 2.64 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, three equivalent Cu, and three Zn atoms. All Cu–Zn bond lengths are 2.61 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce, three equivalent Cu, and three Zn atoms. All Cu–Zn bond lengths are 2.59 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded to four Ce, four Cu, and four Zn atoms to form distorted ZnCe4Zn4Cu4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Cu4 cuboctahedra, corners with twelve equivalent CuCe5ZnCu6 cuboctahedra, edges with two equivalent ZnCe4Zn4Cu4 cuboctahedra, edges with eight equivalent CuCe5ZnCu6 cuboctahedra, faces with two equivalent CuCe5ZnCu6 cuboctahedra, and faces with eight ZnCe4Zn4Cu4 cuboctahedra. Both Zn–Cu bond lengths are 2.61 Å. All Zn–Zn bond lengths are 2.61 Å. In the second Zn site, Zn is bonded to six equivalent Ce and six equivalent Cu atoms to form ZnCe6Cu6 cuboctahedra that share corners with twelve equivalent CuCe5ZnCu6 cuboctahedra, edges with six equivalent ZnCe6Cu6 cuboctahedra, and faces with eighteen equivalent CuCe5ZnCu6 cuboctahedra. In the third Zn site, Zn is bonded to four Ce, four Cu, and four equivalent Zn atoms to form distorted ZnCe4Zn4Cu4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Cu4 cuboctahedra, corners with twelve equivalent CuCe5ZnCu6 cuboctahedra, edges with two equivalent ZnCe4Zn4Cu4 cuboctahedra, edges with eight equivalent CuCe5ZnCu6 cuboctahedra, faces with two equivalent CuCe5ZnCu6 cuboctahedra, and faces with eight equivalent ZnCe4Zn4Cu4 cuboctahedra. Both Zn–Cu bond lengths are 2.61 Å. In the fourth Zn site, Zn is bonded to four equivalent Ce, four Cu, and four Zn atoms to form distorted ZnCe4Zn4Cu4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Cu4 cuboctahedra, corners with twelve equivalent CuCe5ZnCu6 cuboctahedra, edges with two equivalent ZnCe4Zn4Cu4 cuboctahedra, edges with eight equivalent CuCe5ZnCu6 cuboctahedra, faces with two equivalent CuCe5ZnCu6 cuboctahedra, and faces with eight ZnCe4Zn4Cu4 cuboctahedra. Both Zn–Cu bond lengths are 2.59 Å. All Zn–Zn bond lengths are 2.61 Å. In the fifth Zn site, Zn is bonded to four equivalent Ce, four Cu, and four equivalent Zn atoms to form distorted ZnCe4Zn4Cu4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Cu4 cuboctahedra, corners with twelve equivalent CuCe5ZnCu6 cuboctahedra, edges with two equivalent ZnCe4Zn4Cu4 cuboctahedra, edges with eight equivalent CuCe5ZnCu6 cuboctahedra, faces with two equivalent CuCe5ZnCu6 cuboctahedra, and faces with eight equivalent ZnCe4Zn4Cu4 cuboctahedra. Both Zn–Cu bond lengths are 2.59 Å. In the sixth Zn site, Zn is bonded to four Ce, four Cu, and four equivalent Zn atoms to form distorted ZnCe4Zn4Cu4 cuboctahedra that share corners with four equivalent ZnCe4Zn4Cu4 cuboctahedra, corners with twelve equivalent CuCe5ZnCu6 cuboctahedra, edges with two equivalent ZnCe4Zn4Cu4 cuboctahedra, edges with eight equivalent CuCe5ZnCu6 cuboctahedra, faces with two equivalent CuCe5ZnCu6 cuboctahedra, and faces with eight equivalent ZnCe4Zn4Cu4 cuboctahedra. There are two shorter (2.59 Å) and two longer (2.61 Å) Zn–Cu bond lengths. All Zn–Zn bond lengths are 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(AlI)2 by Materials Project

Ce3(AlI)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to four Al and two equivalent I atoms. There are a spread of Ce–Al bond distances ranging from 3.13–3.21 Å. There are one shorter (3.17 Å) and one longer (3.20 Å) Ce–I bond lengths. In the second Ce site, Ce is bonded in a 9-coordinate geometry to six Al and three I atoms. There are a spread of Ce–Al bond distances ranging from 3.19–3.50 Å. There are two shorter (3.36 Å) and one longer (3.37 Å) Ce–I bond lengths. In the third Ce site, Ce is bonded to three Al and four I atoms to form distorted edge-sharing CeAl3I4 pentagonal bipyramids. There are a spread of Ce–Al bond distances ranging from 3.11–3.26 Å. There are a spread of Ce–I bond distances ranging from 3.25–3.45 Å. In the fourth Ce site, Ce is bonded to three Al and four I atoms to form distorted edge-sharing CeAl3I4 pentagonal bipyramids. There are a spread of Ce–Al bond distances ranging from 3.10–3.26 Å. There are a spread of Ce–I bond distances ranging from 3.26–3.44 Å. In the fifth Ce site, Ce is bonded in a 9-coordinate geometry to six Al and three I atoms. There are a spread of Ce–Al bond distances ranging from 3.19–3.50 Å. There are one shorter (3.36 Å) and two longer (3.38 Å) Ce–I bond lengths. In the sixth Ce site, Ce is bonded in a 2-coordinate geometry to four Al and two equivalent I atoms. There are a spread of Ce–Al bond distances ranging from 3.12–3.19 Å. There are one shorter (3.17 Å) and one longer (3.20 Å) Ce–I bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six Ce and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.52–2.57 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to six Ce and three Al atoms. There are one shorter (2.57 Å) and one longer (2.58 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 9-coordinate geometry to seven Ce and two equivalent Al atoms. In the fourth Al site, Al is bonded in a 9-coordinate geometry to seven Ce and two equivalent Al atoms. There are four inequivalent I sites. In the first I site, I is bonded to five Ce atoms to form distorted edge-sharing ICe5 square pyramids. In the second I site, I is bonded in a 4-coordinate geometry to four Ce atoms. In the third I site, I is bonded to five Ce atoms to form distorted edge-sharing ICe5 square pyramids. In the fourth I site, I is bonded in a 4-coordinate geometry to four Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Ni4Bi3Sb5 by Materials Project

Ce4Ni4Bi3Sb5 is Parent of FeAs superconductors-like structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to four Ni, four Bi, and four equivalent Sb atoms. All Ce–Ni bond lengths are 3.11 Å. All Ce–Bi bond lengths are 3.48 Å. All Ce–Sb bond lengths are 3.28 Å. In the second Ce site, Ce is bonded to four Ni, two equivalent Bi, and six Sb atoms to form distorted CeNi4Bi2Sb6 cuboctahedra that share corners with four equivalent CeNi4Bi2Sb6 cuboctahedra, corners with four equivalent BiCe4Sb4 hexagonal bipyramids, corners with four equivalent SbCe4Bi4 hexagonal bipyramids, edges with four equivalent CeNi4Bi2Sb6 cuboctahedra, edges with two equivalent BiCe4Sb4 hexagonal bipyramids, edges with two equivalent SbCe4Bi4 hexagonal bipyramids, and faces with four equivalent CeNi4Bi2Sb6 cuboctahedra. All Ce–Ni bond lengths are 3.15 Å. Both Ce–Bi bond lengths are 3.44 Å. There are four shorter (3.29 Å) and two longer (3.44 Å) Ce–Sb bond lengths. In the third Ce site, Ce is bonded to four Ni, two equivalent Bi, and six Sb atoms to form distorted CeNi4Bi2Sb6 cuboctahedra that share corners with four equivalent CeNi4Bi2Sb6 cuboctahedra, corners with four equivalent BiCe4Sb4 hexagonal bipyramids, corners with four equivalent SbCe4Bi4 hexagonal bipyramids, edges with four equivalent CeNi4Bi2Sb6 cuboctahedra, edges with two equivalent BiCe4Sb4 hexagonal bipyramids, edges with two equivalent SbCe4Bi4 hexagonal bipyramids, and faces with four equivalent CeNi4Bi2Sb6 cuboctahedra. There are two shorter (3.15 Å) and two longer (3.16 Å) Ce–Ni bond lengths. Both Ce–Bi bond lengths are 3.42 Å. There are four shorter (3.29 Å) and two longer (3.43 Å) Ce–Sb bond lengths. In the fourth Ce site, Ce is bonded in a 12-coordinate geometry to four Ni, four Bi, and four equivalent Sb atoms. All Ce–Ni bond lengths are 3.10 Å. All Ce–Bi bond lengths are 3.48 Å. All Ce–Sb bond lengths are 3.28 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Ce and four Sb atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Ni–Sb bond lengths. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Ce and four Sb atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Ni–Sb bond lengths. In the third Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Ce and four Sb atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Ni–Sb bond lengths. In the fourth Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Ce and four Sb atoms. All Ni–Sb bond lengths are 2.61 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four Ce and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.18 Å. In the second Bi site, Bi is bonded to four Ce and four equivalent Sb atoms to form distorted BiCe4Sb4 hexagonal bipyramids that share corners with eight CeNi4Bi2Sb6 cuboctahedra, corners with four equivalent BiCe4Sb4 hexagonal bipyramids, edges with four CeNi4Bi2Sb6 cuboctahedra, edges with four equivalent SbCe4Bi4 hexagonal bipyramids, and faces with four equivalent BiCe4Sb4 hexagonal bipyramids. All Bi–Sb bond lengths are 3.18 Å. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four Ce and four equivalent Bi atoms. There are five inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Ce and four Ni atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Ce and four Ni atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Ce and four Ni atoms. In the fourth Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Ce and four Ni atoms. In the fifth Sb site, Sb is bonded to four Ce and four equivalent Bi atoms to form distorted SbCe4Bi4 hexagonal bipyramids that share corners with eight CeNi4Bi2Sb6 cuboctahedra, corners with four equivalent SbCe4Bi4 hexagonal bipyramids, edges with four CeNi4Bi2Sb6 cuboctahedra, edges with four equivalent BiCe4Sb4 hexagonal bipyramids, and faces with four equivalent SbCe4Bi4 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Sm by Materials Project

SmCe4 is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded to six equivalent Sm and six equivalent Ce atoms to form SmCe6Sm6 cuboctahedra that share corners with six equivalent SmCe6Sm6 cuboctahedra, corners with six CeCe12 cuboctahedra, edges with six equivalent SmCe6Sm6 cuboctahedra, edges with eighteen CeCe9Sm3 cuboctahedra, faces with six equivalent SmCe6Sm6 cuboctahedra, and faces with twelve equivalent CeCe9Sm3 cuboctahedra. All Sm–Sm bond lengths are 3.39 Å. All Sm–Ce bond lengths are 3.51 Å. There are six inequivalent Ce sites. In the first Ce site, Ce is bonded to three equivalent Sm and nine Ce atoms to form CeCe9Sm3 cuboctahedra that share corners with twelve CeCe9Sm3 cuboctahedra, edges with six equivalent SmCe6Sm6 cuboctahedra, edges with eighteen CeCe9Sm3 cuboctahedra, faces with six equivalent SmCe6Sm6 cuboctahedra, and faces with twelve CeCe9Sm3 cuboctahedra. There are three shorter (3.32 Å) and six longer (3.39 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent SmCe6Sm6 cuboctahedra, corners with nine CeCe9Sm3 cuboctahedra, edges with three equivalent SmCe6Sm6 cuboctahedra, edges with twenty-one CeCe9Sm3 cuboctahedra, and faces with eighteen CeCe9Sm3 cuboctahedra. There are three shorter (3.35 Å) and six longer (3.39 Å) Ce–Ce bond lengths. In the third Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent SmCe6Sm6 cuboctahedra, corners with nine CeCe9Sm3 cuboctahedra, edges with three equivalent SmCe6Sm6 cuboctahedra, edges with twenty-one CeCe9Sm3 cuboctahedra, and faces with eighteen CeCe9Sm3 cuboctahedra. There are three shorter (3.32 Å) and six longer (3.39 Å) Ce–Ce bond lengths. In the fourth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent SmCe6Sm6 cuboctahedra, corners with nine CeCe9Sm3 cuboctahedra, edges with three equivalent SmCe6Sm6 cuboctahedra, edges with twenty-one CeCe9Sm3 cuboctahedra, and faces with eighteen CeCe9Sm3 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.32–3.39 Å. In the fifth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent SmCe6Sm6 cuboctahedra, corners with nine CeCe9Sm3 cuboctahedra, edges with three equivalent SmCe6Sm6 cuboctahedra, edges with twenty-one CeCe9Sm3 cuboctahedra, and faces with eighteen CeCe9Sm3 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.32–3.39 Å. In the sixth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent SmCe6Sm6 cuboctahedra, corners with nine CeCe9Sm3 cuboctahedra, edges with three equivalent SmCe6Sm6 cuboctahedra, edges with twenty-one CeCe9Sm3 cuboctahedra, and faces with eighteen CeCe9Sm3 cuboctahedra. There are three shorter (3.32 Å) and six longer (3.39 Å) Ce–Ce bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCe4 by Materials Project

Ce4La is Copper-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded to nine Ce and three equivalent La atoms to form CeLa3Ce9 cuboctahedra that share corners with twelve CeLa3Ce9 cuboctahedra, edges with six equivalent LaLa6Ce6 cuboctahedra, edges with eighteen CeLa3Ce9 cuboctahedra, faces with six equivalent LaLa6Ce6 cuboctahedra, and faces with twelve CeLa3Ce9 cuboctahedra. There are three shorter (3.34 Å) and six longer (3.40 Å) Ce–Ce bond lengths. All Ce–La bond lengths are 3.46 Å. In the second Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent LaLa6Ce6 cuboctahedra, corners with nine CeLa3Ce9 cuboctahedra, edges with three equivalent LaLa6Ce6 cuboctahedra, edges with twenty-one CeLa3Ce9 cuboctahedra, and faces with eighteen CeLa3Ce9 cuboctahedra. There are three shorter (3.36 Å) and six longer (3.40 Å) Ce–Ce bond lengths. In the third Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent LaLa6Ce6 cuboctahedra, corners with nine CeLa3Ce9 cuboctahedra, edges with three equivalent LaLa6Ce6 cuboctahedra, edges with twenty-one CeLa3Ce9 cuboctahedra, and faces with eighteen CeLa3Ce9 cuboctahedra. There are three shorter (3.34 Å) and six longer (3.40 Å) Ce–Ce bond lengths. In the fourth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent LaLa6Ce6 cuboctahedra, corners with nine CeCe12 cuboctahedra, edges with three equivalent LaLa6Ce6 cuboctahedra, edges with twenty-one CeCe12 cuboctahedra, and faces with eighteen CeCe12 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.34–3.40 Å. In the fifth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent LaLa6Ce6 cuboctahedra, corners with nine CeCe12 cuboctahedra, edges with three equivalent LaLa6Ce6 cuboctahedra, edges with twenty-one CeCe12 cuboctahedra, and faces with eighteen CeCe12 cuboctahedra. There are three shorter (3.34 Å) and six longer (3.40 Å) Ce–Ce bond lengths. In the sixth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent LaLa6Ce6 cuboctahedra, corners with nine CeLa3Ce9 cuboctahedra, edges with three equivalent LaLa6Ce6 cuboctahedra, edges with twenty-one CeLa3Ce9 cuboctahedra, and faces with eighteen CeLa3Ce9 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.34–3.40 Å. La is bonded to six equivalent Ce and six equivalent La atoms to form LaLa6Ce6 cuboctahedra that share corners with six CeCe12 cuboctahedra, corners with six equivalent LaLa6Ce6 cuboctahedra, edges with six equivalent LaLa6Ce6 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, faces with six equivalent LaLa6Ce6 cuboctahedra, and faces with twelve equivalent CeLa3Ce9 cuboctahedra. All La–La bond lengths are 3.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce6In5Pd12 by Materials Project

Ce6Pd12In5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to eight Pd and three In atoms. There are a spread of Ce–Pd bond distances ranging from 2.93–3.27 Å. There are two shorter (3.45 Å) and one longer (3.60 Å) Ce–In bond lengths. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight Pd and three In atoms. There are a spread of Ce–Pd bond distances ranging from 2.93–3.27 Å. There are two shorter (3.45 Å) and one longer (3.60 Å) Ce–In bond lengths. In the third Ce site, Ce is bonded in a 8-coordinate geometry to eight Pd and three In atoms. There are a spread of Ce–Pd bond distances ranging from 2.93–3.27 Å. There are two shorter (3.45 Å) and one longer (3.60 Å) Ce–In bond lengths. In the fourth Ce site, Ce is bonded in a 8-coordinate geometry to eight Pd and three In atoms. There are a spread of Ce–Pd bond distances ranging from 2.93–3.27 Å. There are two shorter (3.45 Å) and one longer (3.60 Å) Ce–In bond lengths. There are nine inequivalent Pd sites. In the first Pd site, Pd is bonded in a 7-coordinate geometry to four Ce, two Pd, and three In atoms. Both Pd–Pd bond lengths are 3.01 Å. There are two shorter (2.83 Å) and one longer (2.92 Å) Pd–In bond lengths. In the second Pd site, Pd is bonded in a 11-coordinate geometry to three Ce, four Pd, and four In atoms. There are one shorter (2.72 Å) and two longer (3.01 Å) Pd–Pd bond lengths. There are one shorter (2.72 Å) and three longer (2.96 Å) Pd–In bond lengths. In the third Pd site, Pd is bonded in a distorted octahedral geometry to six Ce atoms. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and three In atoms. All Pd–In bond lengths are 3.05 Å. In the fifth Pd site, Pd is bonded in a 7-coordinate geometry to four equivalent Ce, two Pd, and three In atoms. Both Pd–Pd bond lengths are 3.01 Å. There are two shorter (2.83 Å) and one longer (2.92 Å) Pd–In bond lengths. In the sixth Pd site, Pd is bonded in a 11-coordinate geometry to three equivalent Ce, four Pd, and four In atoms. There are one shorter (2.72 Å) and three longer (2.96 Å) Pd–In bond lengths. In the seventh Pd site, Pd is bonded in a 7-coordinate geometry to four Ce, two Pd, and three In atoms. The Pd–Pd bond length is 3.01 Å. There are two shorter (2.83 Å) and one longer (2.92 Å) Pd–In bond lengths. In the eighth Pd site, Pd is bonded in a 11-coordinate geometry to three equivalent Ce, four Pd, and four In atoms. The Pd–Pd bond length is 2.72 Å. There are one shorter (2.72 Å) and three longer (2.96 Å) Pd–In bond lengths. In the ninth Pd site, Pd is bonded in a 11-coordinate geometry to three Ce, four Pd, and four In atoms. There are one shorter (2.72 Å) and three longer (2.96 Å) Pd–In bond lengths. There are seven inequivalent In sites. In the first In site, In is bonded in a 7-coordinate geometry to six Ce and seven Pd atoms. There are three shorter (3.45 Å) and one longer (3.60 Å) In–Ce bond lengths. There are a spread of In–Pd bond distances ranging from 2.92–3.05 Å. In the second In site, In is bonded in a 7-coordinate geometry to six Ce and seven Pd atoms. There are one shorter (3.45 Å) and one longer (3.60 Å) In–Ce bond lengths. There are two shorter (2.92 Å) and three longer (2.96 Å) In–Pd bond lengths. In the third In site, In is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In the fourth In site, In is bonded in a 7-coordinate geometry to six Ce and seven Pd atoms. Both In–Pd bond lengths are 2.92 Å. In the fifth In site, In is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In the sixth In site, In is bonded in a 7-coordinate geometry to six Ce and seven Pd atoms. In the seventh In site, In is bonded in a distorted body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(Si3Pd10)2 by Materials Project

Ce3Pd20Si6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to six Pd and one Si atom. There are a spread of Ce–Pd bond distances ranging from 2.62–3.18 Å. The Ce–Si bond length is 3.40 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to ten Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.81–3.10 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to six Pd and one Si atom. There are a spread of Ce–Pd bond distances ranging from 2.63–3.17 Å. The Ce–Si bond length is 3.42 Å. There are twenty inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.42 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.53 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to one Ce and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.44–2.74 Å. In the fourth Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.35 Å. In the fifth Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.53 Å. In the sixth Pd site, Pd is bonded in a 3-coordinate geometry to one Ce and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.44–2.72 Å. In the seventh Pd site, Pd is bonded in a distorted L-shaped geometry to two Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Pd–Si bond lengths. In the eighth Pd site, Pd is bonded in a distorted L-shaped geometry to two Si atoms. Both Pd–Si bond lengths are 2.43 Å. In the ninth Pd site, Pd is bonded in a 3-coordinate geometry to one Ce and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.37–2.48 Å. In the tenth Pd site, Pd is bonded in a 4-coordinate geometry to two Ce and two Si atoms. There are one shorter (2.49 Å) and one longer (2.57 Å) Pd–Si bond lengths. In the eleventh Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.42 Å. In the twelfth Pd site, Pd is bonded in a 3-coordinate geometry to one Ce and two Si atoms. There are one shorter (2.35 Å) and one longer (2.48 Å) Pd–Si bond lengths. In the thirteenth Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.36 Å. In the fourteenth Pd site, Pd is bonded in a 1-coordinate geometry to two equivalent Ce and one Si atom. The Pd–Si bond length is 2.39 Å. In the fifteenth Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.35 Å. In the sixteenth Pd site, Pd is bonded in a 4-coordinate geometry to two Ce and two Si atoms. There are one shorter (2.50 Å) and one longer (2.57 Å) Pd–Si bond lengths. In the seventeenth Pd site, Pd is bonded in a 1-coordinate geometry to two equivalent Ce and one Si atom. The Pd–Si bond length is 2.39 Å. In the eighteenth Pd site, Pd is bonded in a 4-coordinate geometry to one Ce and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.37–2.48 Å. In the nineteenth Pd site, Pd is bonded in a 3-coordinate geometry to one Ce and two Si atoms. There are one shorter (2.35 Å) and one longer (2.47 Å) Pd–Si bond lengths. In the twentieth Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.36 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to six Pd atoms. In the second Si site, Si is bonded in a 7-coordinate geometry to six Pd and one Si atom. The Si–Si bond length is 2.45 Å. In the third Si site, Si is bonded in a 5-coordinate geometry to one Ce, five Pd, and one Si atom. In the fourth Si site, Si is bonded in a 5-coordinate geometry to one Ce, five Pd, and one Si atom. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to six Pd and one Si atom. In the sixth Si site, Si is bonded in a 6-coordinate geometry to six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce10Y22O53 by Materials Project

Ce10Y22O53 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten 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 2.26–2.41 Å. In the second Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one YO6 octahedra, corners with two CeO7 pentagonal bipyramids, edges with three YO6 octahedra, and edges with five YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ce–O bond distances ranging from 2.27–2.42 Å. In the third Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with five YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Ce–O bond distances ranging from 2.20–2.55 Å. In the fourth Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one CeO6 octahedra, edges with three YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ce–O bond distances ranging from 2.24–2.48 Å. In the fifth Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one YO6 octahedra, corners with two CeO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ce–O bond distances ranging from 2.24–2.38 Å. In the sixth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.64 Å. In the seventh Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share corners with three YO6 octahedra, corners with three YO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Ce–O bond distances ranging from 2.20–2.38 Å. In the eighth Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one YO6 octahedra, corners with two CeO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ce–O bond distances ranging from 2.21–2.40 Å. In the ninth Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share corners with three YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, corners with two CeO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Ce–O bond distances ranging from 2.19–2.37 Å. In the tenth Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share corners with four YO6 octahedra, corners with two YO7 pentagonal bipyramids, an edgeedge with one YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Ce–O bond distances ranging from 2.22–2.32 Å. There are twenty-two inequivalent Y sites. In the first Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with three YO6 octahedra, edges with three CeO7 pentagonal bipyramids, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Y–O bond distances ranging from 2.27–2.53 Å. In the second Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, corners with three YO7 pentagonal bipyramids, an edgeedge with one YO6 octahedra, an edgeedge with one YO7 pentagonal bipyramid, and edges with two CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Y–O bond distances ranging from 2.24–2.33 Å. In the third Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with three YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, edges with two YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Y–O bond distances ranging from 2.24–2.40 Å. In the fourth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, corners with three YO7 pentagonal bipyramids, an edgeedge with one YO6 octahedra, an edgeedge with one YO7 pentagonal bipyramid, and edges with three CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Y–O bond distances ranging from 2.25–2.33 Å. In the fifth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, corners with three CeO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Y–O bond distances ranging from 2.23–2.38 Å. In the sixth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, edges with two YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Y–O bond distances ranging from 2.26–2.59 Å. In the seventh Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.26–2.45 Å. In the eighth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Y–O bond distances ranging from 2.29–2.47 Å. In the ninth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, corners with two YO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Y–O bond distances ranging from 2.25–2.39 Å. In the tenth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, corners with three YO7 pentagonal bipyramids, edges with three YO6 octahedra, an edgeedge with one YO7 pentagonal bipyramid, and edges with two CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Y–O bond distances ranging from 2.23–2.37 Å. In the eleventh Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, corners with four YO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Y–O bond distances ranging from 2.24–2.42 Å. In the twelfth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two YO6 octahedra, edges with three CeO7 pentagonal bipyramids, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Y–O bond distances ranging from 2.28–2.46 Å. In the thirteenth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, edges with four YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Y–O bond distances ranging from 2.28–2.48 Å. In the fourteenth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, edges with three CeO7 pentagonal bipyramids, and edges with five YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Y–O bond distances ranging from 2.28–2.44 Å. In the fifteenth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two YO6 octahedra, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with five YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Y–O bond distances ranging from 2.30–2.50 Å. In the sixteenth Y site, Y is bonded to six O atoms to form YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, corners with two YO7 pentagonal bipyramids, an edgeedge with one YO6 octahedra, edges with two YO7 pentagonal bipyramids, and edges with three CeO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Y–O bond distances ranging from 2.24–2.33 Å. In the seventeenth Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with two CeO6 octahedra, corners with two YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, edges with two YO6 octahedra, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–59

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeBC by Materials Project

CeBC crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to six B and four C atoms. There are a spread of Ce–B bond distances ranging from 2.69–2.81 Å. There are a spread of Ce–C bond distances ranging from 2.64–2.74 Å. In the second Ce site, Ce is bonded in a 11-coordinate geometry to six B and five C atoms. There are a spread of Ce–B bond distances ranging from 2.69–2.94 Å. There are a spread of Ce–C bond distances ranging from 2.57–2.94 Å. In the third Ce site, Ce is bonded in a 11-coordinate geometry to five B and six C atoms. There are a spread of Ce–B bond distances ranging from 2.65–2.96 Å. There are a spread of Ce–C bond distances ranging from 2.54–3.01 Å. In the fourth Ce site, Ce is bonded in a 10-coordinate geometry to five B and five C atoms. There are a spread of Ce–B bond distances ranging from 2.86–2.95 Å. There are a spread of Ce–C bond distances ranging from 2.47–2.81 Å. In the fifth Ce site, Ce is bonded in a 1-coordinate geometry to four B and five C atoms. There are a spread of Ce–B bond distances ranging from 2.72–2.97 Å. There are a spread of Ce–C bond distances ranging from 2.49–2.87 Å. There are five inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to five Ce and one C atom. The B–C bond length is 1.49 Å. In the second B site, B is bonded in a bent 150 degrees geometry to five Ce and two C atoms. There is one shorter (1.49 Å) and one longer (1.50 Å) B–C bond length. In the third B site, B is bonded in a bent 150 degrees geometry to five Ce and two C atoms. Both B–C bond lengths are 1.50 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to six Ce and one C atom. The B–C bond length is 1.50 Å. In the fifth B site, B is bonded in a distorted bent 150 degrees geometry to five Ce and two C atoms. There is one shorter (1.49 Å) and one longer (1.51 Å) B–C bond length. There are five inequivalent C sites. In the first C site, C is bonded in a distorted bent 150 degrees geometry to five Ce and two B atoms. In the second C site, C is bonded in a distorted bent 150 degrees geometry to five Ce and two B atoms. In the third C site, C is bonded in a distorted bent 150 degrees geometry to five Ce and two B atoms. In the fourth C site, C is bonded in a distorted octahedral geometry to five Ce and one B atom. In the fifth C site, C is bonded in a 1-coordinate geometry to five Ce and one B atom.

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