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DOE OSTI2020

Materials Data on Ce2Ti2Fe22H by Materials Project

Ce2Ti2Fe22H is beta Uranium-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent H atoms. The Ce–Ti bond length is 3.19 Å. There are a spread of Ce–Fe bond distances ranging from 3.05–3.29 Å. Both Ce–H bond lengths are 2.37 Å. In the second Ce site, Ce is bonded in a 11-coordinate geometry to one Ti and nineteen Fe atoms. The Ce–Ti bond length is 3.19 Å. There are a spread of Ce–Fe bond distances ranging from 2.95–3.29 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 1-coordinate geometry to one Ce and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.35–2.89 Å. In the second Ti site, Ti is bonded in a 1-coordinate geometry to one Ce and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.35–2.89 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to one Ti, six Fe, and one H atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.63 Å. The Fe–H bond length is 1.91 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.76 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.73 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to one Ti, six Fe, and one H atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.63 Å. The Fe–H bond length is 1.91 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Ti, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.63 Å. In the sixth Fe site, Fe is bonded in a distorted single-bond geometry to two equivalent Ti, six Fe, and one H atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.64 Å. The Fe–H bond length is 1.93 Å. In the seventh Fe site, Fe is bonded in a single-bond geometry to six Fe and one H atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. The Fe–H bond length is 1.93 Å. In the eighth Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form distorted FeCe2Fe10 cuboctahedra that share corners with eight FeCe2TiFe9 cuboctahedra, edges with six FeCe2Fe10 cuboctahedra, and faces with eight FeCe2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.60 Å. In the ninth Fe site, Fe is bonded to two Ce, one Ti, and nine Fe atoms to form distorted FeCe2TiFe9 cuboctahedra that share corners with eleven FeCe2Fe10 cuboctahedra, a cornercorner with one HCe2Fe4 octahedra, edges with five FeCe2Fe10 cuboctahedra, faces with six FeCe2TiFe9 cuboctahedra, and a faceface with one HCe2Fe4 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Fe–Fe bond distances ranging from 2.36–2.61 Å. In the tenth Fe site, Fe is bonded to two Ce, one Ti, and nine Fe atoms to form distorted FeCe2TiFe9 cuboctahedra that share corners with eleven FeCe2Fe10 cuboctahedra, a cornercorner with one HCe2Fe4 octahedra, edges with four FeCe2TiFe9 cuboctahedra, faces with eight FeCe2Fe10 cuboctahedra, and a faceface with one HCe2Fe4 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Fe–Fe bond distances ranging from 2.37–2.61 Å. In the eleventh Fe site, Fe is bonded to two equivalent Ce, one Ti, and nine Fe atoms to form distorted FeCe2TiFe9 cuboctahedra that share corners with eleven FeCe2Fe10 cuboctahedra, corners with two equivalent HCe2Fe4 octahedra, edges with four FeCe2TiFe9 cuboctahedra, faces with six FeCe2TiFe9 cuboctahedra, and faces with two equivalent HCe2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Fe–Fe bond distances ranging from 2.36–2.60 Å. In the twelfth Fe site, Fe is bonded to two equivalent Ce, one Ti, and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeCe2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.60 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Ce, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.44 Å) and two longer (2.93 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Ce, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.44 Å) and two longer (2.93 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Ce, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.94 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Ce, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.94 Å. In the seventeenth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and nine Fe atoms. In the eighteenth Fe site, Fe is bonded in a 1-coordinate geometry to one Ce, one Ti, and eleven Fe atoms. H is bonded to two equivalent Ce and four Fe atoms to form HCe2Fe4 octahedra that share corners with eight FeCe2TiFe9 cuboctahedra, corners with two equivalent HCe2Fe4 octahedra, and faces with eight FeCe2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5O9 by Materials Project

Ce5O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ce+3.60+ sites. In the first Ce+3.60+ site, Ce+3.60+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.56 Å. In the second Ce+3.60+ site, Ce+3.60+ is bonded to seven O2- atoms to form distorted edge-sharing CeO7 pentagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.32–2.42 Å. In the third Ce+3.60+ site, Ce+3.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.60 Å. In the fourth Ce+3.60+ site, Ce+3.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.51 Å. In the fifth Ce+3.60+ site, Ce+3.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.43 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce+3.60+ atoms to form a mixture of distorted edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce+3.60+ atoms to form a mixture of distorted edge and corner-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce+3.60+ atoms to form a mixture of distorted edge and corner-sharing OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce+3.60+ atoms to form a mixture of distorted edge and corner-sharing OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to four Ce+3.60+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the sixth O2- site, O2- is bonded to four Ce+3.60+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the seventh O2- site, O2- is bonded to four Ce+3.60+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the eighth O2- site, O2- is bonded to four Ce+3.60+ atoms to form a mixture of distorted edge and corner-sharing OCe4 tetrahedra. In the ninth O2- site, O2- is bonded to four Ce+3.60+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSnRu by Materials Project

CeRuSn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two Ru and seven Sn atoms. There are one shorter (2.53 Å) and one longer (2.70 Å) Ce–Ru bond lengths. There are a spread of Ce–Sn bond distances ranging from 3.45–3.52 Å. In the second Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two Ru and seven Sn atoms. There are one shorter (2.55 Å) and one longer (2.69 Å) Ce–Ru bond lengths. There are a spread of Ce–Sn bond distances ranging from 3.46–3.52 Å. In the third Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two Ru and seven Sn atoms. There are one shorter (2.45 Å) and one longer (2.63 Å) Ce–Ru bond lengths. There are a spread of Ce–Sn bond distances ranging from 3.46–3.57 Å. In the fourth Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two Ru and seven Sn atoms. There are one shorter (2.44 Å) and one longer (2.63 Å) Ce–Ru bond lengths. There are a spread of Ce–Sn bond distances ranging from 3.46–3.57 Å. There are four inequivalent Ru sites. In the first Ru site, Ru is bonded in a 2-coordinate geometry to two Ce and three Sn atoms. There are two shorter (2.69 Å) and one longer (2.86 Å) Ru–Sn bond lengths. In the second Ru site, Ru is bonded in a 2-coordinate geometry to two Ce and three Sn atoms. There are two shorter (2.68 Å) and one longer (2.84 Å) Ru–Sn bond lengths. In the third Ru site, Ru is bonded in a 2-coordinate geometry to two Ce and three Sn atoms. There are two shorter (2.70 Å) and one longer (2.87 Å) Ru–Sn bond lengths. In the fourth Ru site, Ru is bonded in a 2-coordinate geometry to two Ce and three Sn atoms. There are two shorter (2.68 Å) and one longer (2.84 Å) Ru–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to seven Ce, three Ru, and two Sn atoms. There are one shorter (3.09 Å) and one longer (3.22 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 12-coordinate geometry to seven Ce, three Ru, and two Sn atoms. There are one shorter (3.09 Å) and one longer (3.27 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 12-coordinate geometry to seven Ce, three Ru, and two Sn atoms. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to seven Ce, three Ru, and two Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZn11 by Materials Project

CeZn11 crystallizes in the triclinic P1 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 eighteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.26–3.48 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eighteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.26–3.48 Å. There are twenty-two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–3.04 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.81 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–3.05 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–3.03 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.90 Å. In the sixth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–3.05 Å. In the seventh Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–3.05 Å. In the eighth Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Ce and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.79–2.90 Å. In the ninth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–3.01 Å. In the tenth Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Ce and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.77–2.90 Å. In the eleventh Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.95 Å. In the twelfth Zn site, Zn is bonded in a 12-coordinate geometry to ten Zn atoms. There are two shorter (2.63 Å) and one longer (2.65 Å) Zn–Zn bond lengths. In the thirteenth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–3.04 Å. In the fourteenth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.70 Å. In the fifteenth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.68 Å. In the sixteenth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are one shorter (2.63 Å) and one longer (2.93 Å) Zn–Zn bond lengths. In the seventeenth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. The Zn–Zn bond length is 2.56 Å. In the eighteenth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.99 Å. In the nineteenth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. There are one shorter (2.61 Å) and one longer (2.63 Å) Zn–Zn bond lengths. In the twentieth Zn site, Zn is bonded in a 12-coordinate geometry to two Ce and ten Zn atoms. In the twenty-first Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms. In the twenty-second Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Mg by Materials Project

MgCe2 is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four Mg and eight Ce atoms to form MgCe8Mg4 cuboctahedra that share corners with six equivalent CeCe8Mg4 cuboctahedra, corners with twelve MgCe8Mg4 cuboctahedra, edges with three equivalent MgCe8Mg4 cuboctahedra, edges with fifteen CeCe6Mg6 cuboctahedra, faces with six MgCe8Mg4 cuboctahedra, and faces with fourteen CeCe10Mg2 cuboctahedra. There are two shorter (3.11 Å) and two longer (3.24 Å) Mg–Mg bond lengths. There are a spread of Mg–Ce bond distances ranging from 3.30–3.49 Å. In the second Mg site, Mg is bonded to four Mg and eight Ce atoms to form MgCe8Mg4 cuboctahedra that share corners with six equivalent CeCe8Mg4 cuboctahedra, corners with twelve MgCe8Mg4 cuboctahedra, edges with three equivalent MgCe8Mg4 cuboctahedra, edges with fifteen CeCe10Mg2 cuboctahedra, faces with six MgCe8Mg4 cuboctahedra, and faces with fourteen CeCe10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–Ce bond distances ranging from 3.40–3.48 Å. There are four inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with eight equivalent MgCe8Mg4 cuboctahedra, edges with ten CeCe8Mg4 cuboctahedra, faces with eight MgCe8Mg4 cuboctahedra, and faces with twelve CeCe10Mg2 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.23–3.49 Å. In the second Ce site, Ce is bonded to four equivalent Mg and eight Ce atoms to form distorted CeCe8Mg4 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with six CeCe10Mg2 cuboctahedra, edges with twelve MgCe8Mg4 cuboctahedra, faces with six MgCe8Mg4 cuboctahedra, and faces with fourteen CeCe10Mg2 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.17–3.62 Å. In the third Ce site, Ce is bonded to six Mg and six Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe8Mg4 cuboctahedra, edges with fourteen CeCe10Mg2 cuboctahedra, faces with ten MgCe8Mg4 cuboctahedra, and faces with ten CeCe10Mg2 cuboctahedra. Both Ce–Ce bond lengths are 3.24 Å. In the fourth Ce site, Ce is bonded to four Mg and eight Ce atoms to form distorted CeCe8Mg4 cuboctahedra that share corners with six equivalent CeCe8Mg4 cuboctahedra, corners with twelve MgCe8Mg4 cuboctahedra, edges with six MgCe8Mg4 cuboctahedra, edges with twelve CeCe10Mg2 cuboctahedra, faces with four MgCe8Mg4 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. Both Ce–Ce bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CeS3O13 by Materials Project

K2CeS3O13 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.75–3.31 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.64–3.11 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.97–3.26 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.71–3.34 Å. In the fifth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.71–3.23 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.54 Å. In the second Ce site, Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.59 Å. There are six inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the fifth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the sixth S site, S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.45 Å) and three longer (1.50 Å) S–O bond length. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ce and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ce, and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two K, one Ce, and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to one K, one Ce, and one S atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one K, one Ce, and one S atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one K, one Ce, and one S atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Ce and one S atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the twenty-third O site, O is bonded in a 2-coordinate geometry to one K, one Ce, and one S atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to two K and one S atom. In the twenty-fifth O site, O is bonded in a single-bond geometry to one K and one Ce atom. In the twenty-sixth O site, O is bonded in a single-bond geometry to one Ce atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Ir7 by Materials Project

Ce2Ir7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Ce–Ir bond distances ranging from 3.08–3.57 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Ce–Ir bond distances ranging from 3.08–3.57 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of Ce–Ir bond distances ranging from 3.03–3.37 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Ce–Ir bond distances ranging from 3.08–3.57 Å. In the fifth Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Ce–Ir bond distances ranging from 3.08–3.57 Å. There are eight inequivalent Ir sites. In the first Ir site, Ir is bonded to four Ce and eight Ir atoms to form a mixture of corner, edge, and face-sharing IrCe4Ir8 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.66–2.69 Å. In the second Ir site, Ir is bonded to six equivalent Ce and six equivalent Ir atoms to form IrCe6Ir6 cuboctahedra that share corners with twelve equivalent IrCe5Ir7 cuboctahedra, edges with six equivalent IrCe6Ir6 cuboctahedra, and faces with eighteen equivalent IrCe5Ir7 cuboctahedra. All Ir–Ir bond lengths are 2.71 Å. In the third Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ir atoms. There are a spread of Ir–Ir bond distances ranging from 2.66–3.08 Å. In the fourth Ir site, Ir is bonded in a 3-coordinate geometry to three equivalent Ce and nine Ir atoms. There are three shorter (2.66 Å) and two longer (2.69 Å) Ir–Ir bond lengths. In the fifth Ir site, Ir is bonded to four Ce and eight Ir atoms to form a mixture of corner, edge, and face-sharing IrCe4Ir8 cuboctahedra. Both Ir–Ce bond lengths are 3.33 Å. There are a spread of Ir–Ir bond distances ranging from 2.66–2.69 Å. In the sixth Ir site, Ir is bonded to four equivalent Ce and eight Ir atoms to form a mixture of corner, edge, and face-sharing IrCe4Ir8 cuboctahedra. All Ir–Ir bond lengths are 2.66 Å. In the seventh Ir site, Ir is bonded to five Ce and seven Ir atoms to form distorted IrCe5Ir7 cuboctahedra that share corners with seventeen IrCe4Ir8 cuboctahedra, edges with eight IrCe4Ir8 cuboctahedra, and faces with fourteen IrCe6Ir6 cuboctahedra. There are two shorter (2.65 Å) and two longer (2.68 Å) Ir–Ir bond lengths. In the eighth Ir site, Ir is bonded to four Ce and eight Ir atoms to form IrCe4Ir8 cuboctahedra that share corners with sixteen IrCe5Ir7 cuboctahedra, edges with ten IrCe5Ir7 cuboctahedra, and faces with ten IrCe4Ir8 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.68 Å) Ir–Ir bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Mg by Materials Project

MgCe2 is beta-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four Mg and eight Ce atoms to form MgCe8Mg4 cuboctahedra that share corners with six equivalent CeCe8Mg4 cuboctahedra, corners with twelve MgCe8Mg4 cuboctahedra, edges with three equivalent MgCe8Mg4 cuboctahedra, edges with fifteen CeCe9Mg3 cuboctahedra, faces with five MgCe8Mg4 cuboctahedra, and faces with fifteen CeCe9Mg3 cuboctahedra. There are two shorter (3.07 Å) and two longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Ce bond distances ranging from 3.35–3.63 Å. In the second Mg site, Mg is bonded to four Mg and eight Ce atoms to form MgCe8Mg4 cuboctahedra that share corners with six equivalent CeCe8Mg4 cuboctahedra, corners with twelve MgCe8Mg4 cuboctahedra, edges with three equivalent MgCe8Mg4 cuboctahedra, edges with fifteen CeCe9Mg3 cuboctahedra, faces with five MgCe8Mg4 cuboctahedra, and faces with fifteen CeCe9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–Ce bond distances ranging from 3.34–3.53 Å. There are four inequivalent Ce sites. In the first Ce site, Ce is bonded to three Mg and nine Ce atoms to form distorted CeCe9Mg3 cuboctahedra that share corners with eighteen CeCe9Mg3 cuboctahedra, edges with eight CeCe7Mg5 cuboctahedra, edges with ten MgCe8Mg4 cuboctahedra, faces with seven MgCe8Mg4 cuboctahedra, and faces with thirteen CeCe9Mg3 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.21–3.71 Å. In the second Ce site, Ce is bonded to five Mg and seven Ce atoms to form distorted CeCe7Mg5 cuboctahedra that share corners with eighteen CeCe9Mg3 cuboctahedra, edges with eight MgCe8Mg4 cuboctahedra, edges with ten CeCe9Mg3 cuboctahedra, faces with eight MgCe8Mg4 cuboctahedra, and faces with twelve CeCe9Mg3 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.10–3.60 Å. In the third Ce site, Ce is bonded to four Mg and eight Ce atoms to form CeCe8Mg4 cuboctahedra that share corners with eighteen CeCe9Mg3 cuboctahedra, edges with six MgCe8Mg4 cuboctahedra, edges with twelve CeCe9Mg3 cuboctahedra, faces with nine MgCe8Mg4 cuboctahedra, and faces with eleven CeCe9Mg3 cuboctahedra. There are two shorter (3.12 Å) and two longer (3.21 Å) Ce–Ce bond lengths. In the fourth Ce site, Ce is bonded to four Mg and eight Ce atoms to form distorted CeCe8Mg4 cuboctahedra that share corners with six equivalent CeCe8Mg4 cuboctahedra, corners with twelve MgCe8Mg4 cuboctahedra, edges with six MgCe8Mg4 cuboctahedra, edges with twelve CeCe9Mg3 cuboctahedra, faces with six MgCe8Mg4 cuboctahedra, and faces with fourteen CeCe9Mg3 cuboctahedra. Both Ce–Ce bond lengths are 3.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce10(NiSn)3 by Materials Project

Ce10(NiSn)3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to two Ni and three Sn atoms. There are one shorter (2.79 Å) and one longer (2.91 Å) Ce–Ni bond lengths. There are one shorter (3.22 Å) and two longer (3.31 Å) Ce–Sn bond lengths. In the second Ce site, Ce is bonded in a 4-coordinate geometry to two equivalent Ce, three Ni, and two equivalent Sn atoms. Both Ce–Ce bond lengths are 2.94 Å. There are two shorter (2.94 Å) and one longer (3.44 Å) Ce–Ni bond lengths. Both Ce–Sn bond lengths are 3.24 Å. In the third Ce site, Ce is bonded to two equivalent Ni and three Sn atoms to form a mixture of distorted corner and face-sharing CeNi2Sn3 trigonal bipyramids. Both Ce–Ni bond lengths are 2.80 Å. There are one shorter (3.15 Å) and two longer (3.28 Å) Ce–Sn bond lengths. In the fourth Ce site, Ce is bonded in a 1-coordinate geometry to two equivalent Ce, three Ni, and three Sn atoms. There are a spread of Ce–Ni bond distances ranging from 2.84–3.46 Å. There are two shorter (3.25 Å) and one longer (3.50 Å) Ce–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to eight Ce and one Ni atom. The Ni–Ni bond length is 2.70 Å. In the second Ni site, Ni is bonded in a 6-coordinate geometry to eight Ce and one Sn atom. The Ni–Sn bond length is 2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Ce and one Ni atom. In the second Sn site, Sn is bonded in a distorted q6 geometry to ten Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(InRu)2 by Materials Project

Ce3Ru2In2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to three equivalent Ce, four Ru, and three equivalent In atoms. There are two shorter (3.49 Å) and one longer (3.62 Å) Ce–Ce bond lengths. There are a spread of Ce–Ru bond distances ranging from 2.28–3.19 Å. There are two shorter (3.36 Å) and one longer (3.39 Å) Ce–In bond lengths. In the second Ce site, Ce is bonded in a 1-coordinate geometry to one Ce, one Ru, and five In atoms. The Ce–Ce bond length is 3.67 Å. The Ce–Ru bond length is 2.32 Å. There are one shorter (3.26 Å) and four longer (3.63 Å) Ce–In bond lengths. In the third Ce site, Ce is bonded in a 12-coordinate geometry to four Ce, six Ru, and six In atoms. There are a spread of Ce–Ru bond distances ranging from 3.47–3.70 Å. There are a spread of Ce–In bond distances ranging from 3.24–3.43 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 1-coordinate geometry to seven Ce and three equivalent In atoms. There are two shorter (2.87 Å) and one longer (2.91 Å) Ru–In bond lengths. In the second Ru site, Ru is bonded in a 1-coordinate geometry to four Ce and three equivalent In atoms. There are two shorter (2.84 Å) and one longer (2.95 Å) Ru–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eight Ce, three equivalent Ru, and one In atom. The In–In bond length is 3.10 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Ce, three equivalent Ru, and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Se3O4 by Materials Project

Ce4Se3O4 is Bixbyite (Mn,Fe)2O4-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ce+3.50+ sites. In the first Ce+3.50+ site, Ce+3.50+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are two shorter (3.08 Å) and two longer (3.23 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.34–2.42 Å. In the second Ce+3.50+ site, Ce+3.50+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. All Ce–Se bond lengths are 3.08 Å. There are two shorter (2.39 Å) and two longer (2.40 Å) Ce–O bond lengths. In the third Ce+3.50+ site, Ce+3.50+ is bonded in a 6-coordinate geometry to two equivalent Se2- and four O2- atoms. Both Ce–Se bond lengths are 3.12 Å. There are a spread of Ce–O bond distances ranging from 2.28–2.42 Å. In the fourth Ce+3.50+ site, Ce+3.50+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are two shorter (3.08 Å) and two longer (3.23 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.34–2.43 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce+3.50+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce+3.50+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ce+3.50+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4C4Br3 by Materials Project

Ce4C4Br3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ce+3.25+ sites. In the first Ce+3.25+ site, Ce+3.25+ is bonded in a 8-coordinate geometry to five C+2.50- and three Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.34–2.70 Å. There are a spread of Ce–Br bond distances ranging from 3.03–3.37 Å. In the second Ce+3.25+ site, Ce+3.25+ is bonded to three C+2.50- and four Br1- atoms to form distorted edge-sharing CeC3Br4 pentagonal bipyramids. There are a spread of Ce–C bond distances ranging from 2.30–2.62 Å. There are a spread of Ce–Br bond distances ranging from 2.90–3.28 Å. In the third Ce+3.25+ site, Ce+3.25+ is bonded in a 8-coordinate geometry to five C+2.50- and three Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.40–2.69 Å. There are a spread of Ce–Br bond distances ranging from 3.04–3.19 Å. In the fourth Ce+3.25+ site, Ce+3.25+ is bonded in a 1-coordinate geometry to seven C+2.50- and two equivalent Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.33–3.04 Å. There are one shorter (3.04 Å) and one longer (3.33 Å) Ce–Br bond lengths. There are four inequivalent C+2.50- sites. In the first C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.25+ and one C+2.50- atom. The C–C bond length is 1.39 Å. In the second C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.25+ and one C+2.50- atom. The C–C bond length is 1.38 Å. In the third C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.25+ and one C+2.50- atom. In the fourth C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.25+ and one C+2.50- atom. The C–C bond length is 1.35 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce+3.25+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ce+3.25+ atoms. In the third Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ce+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4In8Ni7 by Materials Project

Ce4Ni7In8 is beta Plutonium-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to three Ni and ten In atoms. There are one shorter (2.70 Å) and two longer (3.10 Å) Ce–Ni bond lengths. There are a spread of Ce–In bond distances ranging from 3.29–3.53 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to ten Ni and eight In atoms. There are a spread of Ce–Ni bond distances ranging from 3.01–3.32 Å. There are a spread of Ce–In bond distances ranging from 3.26–3.59 Å. In the third Ce site, Ce is bonded in a 8-coordinate geometry to six Ni and six In atoms. There are two shorter (2.64 Å) and four longer (3.46 Å) Ce–Ni bond lengths. There are four shorter (3.39 Å) and two longer (3.53 Å) Ce–In bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 1-coordinate geometry to three Ce, four Ni, and three In atoms. There are a spread of Ni–Ni bond distances ranging from 2.42–2.59 Å. There are one shorter (2.53 Å) and two longer (2.64 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ce, four equivalent Ni, and four In atoms. There are two shorter (2.75 Å) and two longer (2.78 Å) Ni–In bond lengths. In the third Ni site, Ni is bonded in a 9-coordinate geometry to three Ce, one Ni, and five In atoms. There are a spread of Ni–In bond distances ranging from 2.63–2.87 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to four Ce, one Ni, and five In atoms. The Ni–Ni bond length is 2.83 Å. There are a spread of Ni–In bond distances ranging from 2.58–2.70 Å. There are seven inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five Ce, six Ni, and one In atom. The In–In bond length is 3.10 Å. In the second In site, In is bonded in a 12-coordinate geometry to five Ce, two equivalent Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.04–3.20 Å. In the third In site, In is bonded in a distorted water-like geometry to four Ce, two equivalent Ni, and four equivalent In atoms. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Ce, four equivalent Ni, and two equivalent In atoms. Both In–In bond lengths are 3.00 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to four equivalent Ce, two equivalent Ni, and two equivalent In atoms. In the sixth In site, In is bonded to four equivalent Ce, four equivalent Ni, and four equivalent In atoms to form distorted face-sharing InCe4In4Ni4 cuboctahedra. In the seventh In site, In is bonded to four equivalent Ce and eight Ni atoms to form distorted face-sharing InCe4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce8C8Cl5 by Materials Project

Ce8C8Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ce+3.12+ sites. In the first Ce+3.12+ site, Ce+3.12+ is bonded in a 9-coordinate geometry to six C+2.50- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.54–2.72 Å. There are two shorter (2.95 Å) and one longer (3.26 Å) Ce–Cl bond lengths. In the second Ce+3.12+ site, Ce+3.12+ is bonded to five C+2.50- and three Cl1- atoms to form a mixture of distorted face and corner-sharing CeC5Cl3 hexagonal bipyramids. There are a spread of Ce–C bond distances ranging from 2.34–2.67 Å. There are a spread of Ce–Cl bond distances ranging from 2.90–3.16 Å. In the third Ce+3.12+ site, Ce+3.12+ is bonded in a 1-coordinate geometry to five C+2.50- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.32–2.89 Å. There are a spread of Ce–Cl bond distances ranging from 3.01–3.21 Å. In the fourth Ce+3.12+ site, Ce+3.12+ is bonded in a 2-coordinate geometry to four C+2.50- and three Cl1- atoms. There are a spread of Ce–C bond distances ranging from 2.32–2.62 Å. There are a spread of Ce–Cl bond distances ranging from 3.02–3.42 Å. There are four inequivalent C+2.50- sites. In the first C+2.50- site, C+2.50- is bonded to five Ce+3.12+ and one C+2.50- atom to form distorted corner-sharing CCe5C octahedra. The corner-sharing octahedral tilt angles are 66°. The C–C bond length is 1.39 Å. In the second C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.12+ and one C+2.50- atom. In the third C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.12+ and one C+2.50- atom. The C–C bond length is 1.39 Å. In the fourth C+2.50- site, C+2.50- is bonded in a 6-coordinate geometry to five Ce+3.12+ and one C+2.50- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ce+3.12+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Ce+3.12+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ce+3.12+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Ce10Os2I17 by Materials Project

Cs2Ce10Os2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded to twelve I atoms to form CsI12 cuboctahedra that share corners with fourteen CeOs2I4 octahedra, edges with two equivalent CsI12 cuboctahedra, a faceface with one CsI12 cuboctahedra, and faces with six CeOsI5 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Cs–I bond distances ranging from 4.15–4.48 Å. There are four inequivalent Ce sites. In the first Ce site, Ce is bonded to one Os and five I atoms to form distorted CeOsI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with five CeOs2I4 octahedra, edges with five CeOs2I4 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–10°. The Ce–Os bond length is 2.78 Å. There are a spread of Ce–I bond distances ranging from 3.22–3.41 Å. In the second Ce site, Ce is bonded to one Os and five I atoms to form distorted CeOsI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with four CeOs2I4 octahedra, edges with five CeOs2I4 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Ce–Os bond length is 2.72 Å. There are a spread of Ce–I bond distances ranging from 3.20–3.40 Å. In the third Ce site, Ce is bonded to one Os and five I atoms to form distorted CeOsI5 octahedra that share corners with three equivalent CsI12 cuboctahedra, corners with two CeOsI5 octahedra, edges with six CeOs2I4 octahedra, and a faceface with one CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. The Ce–Os bond length is 2.79 Å. There are a spread of Ce–I bond distances ranging from 3.18–3.42 Å. In the fourth Ce site, Ce is bonded to two equivalent Os and four I atoms to form CeOs2I4 octahedra that share corners with four equivalent CsI12 cuboctahedra, corners with three CeOs2I4 octahedra, and edges with eight CeOs2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.81 Å) and one longer (2.90 Å) Ce–Os bond lengths. There are a spread of Ce–I bond distances ranging from 3.29–3.46 Å. Os is bonded to six Ce atoms to form edge-sharing OsCe6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to two equivalent Cs and three Ce atoms. In the second I site, I is bonded in a 5-coordinate geometry to two equivalent Cs and three Ce atoms. In the third I site, I is bonded in a distorted square co-planar geometry to four Ce atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to one Cs and three Ce atoms. In the fifth I site, I is bonded in a 4-coordinate geometry to two equivalent Cs and two Ce atoms. In the sixth I site, I is bonded in a 4-coordinate geometry to one Cs and three Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce9(Ni13P6)2 by Materials Project

Ce9(Ni13P6)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three 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 2.98–3.14 Å. There are two shorter (2.95 Å) and four longer (2.99 Å) Ce–P bond lengths. In the second Ce site, Ce is bonded in a 12-coordinate geometry to ten Ni and four equivalent P atoms. There are a spread of Ce–Ni bond distances ranging from 3.00–3.13 Å. All Ce–P bond lengths are 2.97 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Ce–Ni bond distances ranging from 2.87–3.17 Å. All Ce–P bond lengths are 3.09 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.40 Å. In the second Ni site, Ni is bonded to four Ce and four P atoms to form a mixture of distorted edge, corner, and face-sharing NiCe4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.36 Å. In the third Ni site, Ni is bonded in a 3-coordinate geometry to three Ce, one Ni, and three P atoms. The Ni–Ni bond length is 2.49 Å. There are one shorter (2.24 Å) and two longer (2.35 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ce and eight Ni atoms. There are two shorter (2.44 Å) and four longer (2.45 Å) Ni–Ni bond lengths. In the fifth 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 sixth Ni site, Ni is bonded to four Ce and four P atoms to form a mixture of distorted edge, corner, and face-sharing NiCe4P4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.33 Å) Ni–P bond lengths. In the seventh Ni site, Ni is bonded in a 2-coordinate geometry to six Ce, one Ni, and two equivalent P atoms. Both Ni–P bond lengths are 2.25 Å. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to six equivalent Ce and three equivalent P atoms. All Ni–P bond lengths are 2.31 Å. There are three 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 9-coordinate geometry to two equivalent Ce and seven Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Ce and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce6Th4O19 by Materials Project

Th4Ce6O19 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.47 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.38–2.51 Å. There are four inequivalent Ce+3.67+ sites. In the first Ce+3.67+ site, Ce+3.67+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CeO7 hexagonal pyramids. There are a spread of Ce–O bond distances ranging from 2.35–2.37 Å. In the second Ce+3.67+ site, Ce+3.67+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CeO7 hexagonal pyramids. There are a spread of Ce–O bond distances ranging from 2.35–2.37 Å. In the third Ce+3.67+ site, Ce+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.36–2.59 Å. In the fourth Ce+3.67+ site, Ce+3.67+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CeO7 hexagonal pyramids. There are a spread of Ce–O bond distances ranging from 2.31–2.36 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to three Th4+ and one Ce+3.67+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the second O2- site, O2- is bonded to four Ce+3.67+ atoms to form OCe4 tetrahedra that share corners with fourteen OCe4 tetrahedra and edges with six OCe3Th tetrahedra. In the third O2- site, O2- is bonded to four Ce+3.67+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce+3.67+ atoms to form OCe4 tetrahedra that share corners with fourteen OCeTh3 tetrahedra and edges with five OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to one Th4+ and three Ce+3.67+ atoms to form a mixture of edge and corner-sharing OCe3Th tetrahedra. In the sixth O2- site, O2- is bonded to three Th4+ and one Ce+3.67+ atom to form OCeTh3 tetrahedra that share corners with fifteen OCeTh3 tetrahedra and edges with six OCe3Th tetrahedra. In the seventh O2- site, O2- is bonded to one Th4+ and three Ce+3.67+ atoms to form OCe3Th tetrahedra that share corners with fourteen OCe4 tetrahedra and edges with six OCeTh3 tetrahedra. In the eighth O2- site, O2- is bonded to one Th4+ and three Ce+3.67+ atoms to form distorted OCe3Th tetrahedra that share corners with sixteen OCeTh3 tetrahedra and edges with five OCe4 tetrahedra. In the ninth O2- site, O2- is bonded to three Th4+ and one Ce+3.67+ atom to form OCeTh3 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Th tetrahedra. In the tenth O2- site, O2- is bonded to three Th4+ and one Ce+3.67+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Th4+ and three Ce+3.67+ atoms to form distorted OCe3Th tetrahedra that share corners with sixteen OCeTh3 tetrahedra and edges with five OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Sn by Materials Project

Ce3Sn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded to three equivalent Ce and three equivalent Sn atoms to form a mixture of distorted edge and corner-sharing CeCe3Sn3 cuboctahedra. All Ce–Ce bond lengths are 3.38 Å. All Ce–Sn bond lengths are 3.37 Å. In the second Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with eighteen CeCe3Sn3 cuboctahedra, edges with eighteen CeCe3Sn3 cuboctahedra, and faces with six equivalent CeCe12 cuboctahedra. All Ce–Ce bond lengths are 3.45 Å. In the third Ce site, Ce is bonded to three equivalent Ce and three equivalent Sn atoms to form distorted CeCe3Sn3 cuboctahedra that share corners with fourteen CeCe3Sn3 cuboctahedra, edges with twenty CeCe3Sn3 cuboctahedra, and faces with two equivalent CeCe16 cuboctahedra. All Ce–Ce bond lengths are 3.38 Å. All Ce–Sn bond lengths are 3.37 Å. In the fourth Ce site, Ce is bonded to sixteen Ce atoms to form a mixture of edge, corner, and face-sharing CeCe16 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.45–6.90 Å. Sn is bonded in a distorted hexagonal planar geometry to six equivalent Ce atoms.

36 MATERIALS SCIENCE↗