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DOE OSTI2020

Materials Data on Li8Ce7Ge10 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2HfCo16 by Materials Project

Ce2HfCo16 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to one Hf and nineteen Co atoms. The Ce–Hf bond length is 3.18 Å. There are a spread of Ce–Co bond distances ranging from 2.65–3.27 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.90–3.27 Å. Hf is bonded in a 1-coordinate geometry to one Ce and thirteen Co atoms. There are a spread of Hf–Co bond distances ranging from 2.41–2.75 Å. There are twelve inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Ce and ten Co atoms to form CoCe2Co10 cuboctahedra that share corners with four equivalent CoCe3Co9 cuboctahedra, edges with two equivalent CoCe3Co9 cuboctahedra, and faces with eight CoCe2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.43–2.52 Å. In the second Co site, Co is bonded to two equivalent Ce and ten Co atoms to form CoCe2Co10 cuboctahedra that share corners with four equivalent CoCe3Co9 cuboctahedra, edges with two equivalent CoCe3Co9 cuboctahedra, and faces with eight CoCe2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.43–2.53 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Hf, and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.46 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Hf, and eight Co atoms. There are four shorter (2.45 Å) and four longer (2.46 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a distorted linear geometry to one Ce, one Hf, and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.57–2.84 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to two Ce, one Hf, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.59 Å. In the seventh Co site, Co is bonded in a 12-coordinate geometry to two Ce, one Hf, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.45–2.60 Å. In the eighth Co site, Co is bonded in a 12-coordinate geometry to two Ce, one Hf, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.50–2.59 Å. In the ninth Co site, Co is bonded to three Ce and nine Co atoms to form a mixture of distorted edge, face, and corner-sharing CoCe3Co9 cuboctahedra. Both Co–Co bond lengths are 2.41 Å. In the tenth Co site, Co is bonded to three Ce and nine Co atoms to form a mixture of distorted edge, face, and corner-sharing CoCe3Co9 cuboctahedra. In the eleventh Co site, Co is bonded in a 12-coordinate geometry to three Ce, one Hf, and eight Co atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Co–Co bond lengths. In the twelfth Co site, Co is bonded in a 12-coordinate geometry to three Ce, one Hf, and eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg by Materials Project

CeMg is Copper-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with twelve MgCe6Mg6 cuboctahedra, edges with twelve MgCe6Mg6 cuboctahedra, edges with twelve CeCe6Mg6 cuboctahedra, faces with six equivalent MgCe6Mg6 cuboctahedra, and faces with twelve CeCe6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. All Mg–Ce bond lengths are 3.47 Å. In the second Mg site, Mg is bonded to ten equivalent Mg and six Ce atoms to form MgCe6Mg10 cuboctahedra that share corners with ten CeCe6Mg6 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with eight CeCe6Mg6 cuboctahedra, edges with sixteen MgCe6Mg6 cuboctahedra, faces with sixteen equivalent MgCe6Mg10 cuboctahedra, and faces with eighteen CeCe6Mg6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–6.21 Å. All Mg–Ce bond lengths are 3.47 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to six equivalent Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with twelve CeCe6Mg6 cuboctahedra, edges with twelve equivalent MgCe6Mg6 cuboctahedra, edges with twelve CeCe6Mg6 cuboctahedra, faces with six equivalent CeCe6Mg6 cuboctahedra, and faces with twelve equivalent MgCe6Mg6 cuboctahedra. All Ce–Ce bond lengths are 3.11 Å. In the second Ce site, Ce is bonded to six Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with five equivalent MgCe6Mg10 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with ten MgCe6Mg6 cuboctahedra, edges with twelve CeCe6Mg6 cuboctahedra, faces with six equivalent CeCe6Mg6 cuboctahedra, and faces with fifteen MgCe6Mg6 cuboctahedra. All Ce–Ce bond lengths are 3.11 Å. In the third Ce site, Ce is bonded to six Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with five equivalent MgCe6Mg10 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with ten MgCe6Mg6 cuboctahedra, edges with twelve CeCe6Mg6 cuboctahedra, faces with six equivalent CeCe6Mg6 cuboctahedra, and faces with fifteen MgCe6Mg6 cuboctahedra. All Ce–Mg bond lengths are 3.47 Å. All Ce–Ce bond lengths are 3.11 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2ZrCo16 by Materials Project

Ce2Co16Zr1 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to one Zr and nineteen Co atoms. The Ce–Zr bond length is 3.18 Å. There are a spread of Ce–Co bond distances ranging from 2.64–3.30 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.89–3.29 Å. Zr is bonded in a 1-coordinate geometry to one Ce and thirteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.43–2.77 Å. There are twelve inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Ce and ten Co atoms to form CoCe2Co10 cuboctahedra that share corners with four equivalent CoCe3Co9 cuboctahedra, edges with two equivalent CoCe3Co9 cuboctahedra, and faces with eight CoCe2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.53 Å. In the second Co site, Co is bonded to two equivalent Ce and ten Co atoms to form CoCe2Co10 cuboctahedra that share corners with four equivalent CoCe3Co9 cuboctahedra, edges with two equivalent CoCe3Co9 cuboctahedra, and faces with eight CoCe2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.53 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Zr, and eight Co atoms. There are four shorter (2.45 Å) and four longer (2.47 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Zr, and eight Co atoms. There are four shorter (2.46 Å) and four longer (2.47 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a distorted linear geometry to one Ce, one Zr, and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.57–2.85 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to two Ce, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.45–2.61 Å. In the seventh Co site, Co is bonded in a 12-coordinate geometry to two Ce, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.61 Å. In the eighth Co site, Co is bonded in a 12-coordinate geometry to two Ce, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.49–2.61 Å. In the ninth Co site, Co is bonded to three Ce and nine Co atoms to form a mixture of distorted corner, edge, and face-sharing CoCe3Co9 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.43 Å) Co–Co bond lengths. In the tenth Co site, Co is bonded to three Ce and nine Co atoms to form a mixture of distorted corner, edge, and face-sharing CoCe3Co9 cuboctahedra. In the eleventh Co site, Co is bonded in a 12-coordinate geometry to three Ce, one Zr, and eight Co atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Co–Co bond lengths. In the twelfth Co site, Co is bonded in a 12-coordinate geometry to three Ce, one Zr, and eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTh by Materials Project

ThCe crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six Ce atoms to form ThCe6Th6 cuboctahedra that share corners with twelve ThCe6Th6 cuboctahedra, edges with twelve ThCe6Th6 cuboctahedra, edges with twelve CeCe6Th6 cuboctahedra, faces with six equivalent ThCe6Th6 cuboctahedra, and faces with twelve CeCe6Th6 cuboctahedra. All Th–Th bond lengths are 3.45 Å. All Th–Ce bond lengths are 3.46 Å. In the second Th site, Th is bonded to ten equivalent Th and six Ce atoms to form ThCe6Th10 cuboctahedra that share corners with ten CeCe6Th6 cuboctahedra, corners with twelve ThCe6Th6 cuboctahedra, edges with eight CeCe6Th6 cuboctahedra, edges with sixteen ThCe6Th6 cuboctahedra, faces with sixteen equivalent ThCe6Th10 cuboctahedra, and faces with eighteen CeCe6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.45–6.90 Å. All Th–Ce bond lengths are 3.46 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to six equivalent Th and six equivalent Ce atoms to form CeCe6Th6 cuboctahedra that share corners with twelve CeCe6Th6 cuboctahedra, edges with twelve equivalent ThCe6Th6 cuboctahedra, edges with twelve CeCe6Th6 cuboctahedra, faces with six equivalent CeCe6Th6 cuboctahedra, and faces with twelve equivalent ThCe6Th6 cuboctahedra. All Ce–Ce bond lengths are 3.45 Å. In the second Ce site, Ce is bonded to six Th and six equivalent Ce atoms to form CeCe6Th6 cuboctahedra that share corners with five equivalent ThCe6Th10 cuboctahedra, corners with twelve CeCe6Th6 cuboctahedra, edges with ten ThCe6Th6 cuboctahedra, edges with twelve CeCe6Th6 cuboctahedra, faces with six equivalent CeCe6Th6 cuboctahedra, and faces with fifteen ThCe6Th6 cuboctahedra. All Ce–Th bond lengths are 3.46 Å. All Ce–Ce bond lengths are 3.45 Å. In the third Ce site, Ce is bonded to six Th and six equivalent Ce atoms to form CeCe6Th6 cuboctahedra that share corners with five equivalent ThCe6Th10 cuboctahedra, corners with twelve CeCe6Th6 cuboctahedra, edges with ten ThCe6Th6 cuboctahedra, edges with twelve CeCe6Th6 cuboctahedra, faces with six equivalent CeCe6Th6 cuboctahedra, and faces with fifteen ThCe6Th6 cuboctahedra. All Ce–Ce bond lengths are 3.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCe by Materials Project

CeLa is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded to six equivalent Ce and six equivalent La atoms to form CeLa6Ce6 cuboctahedra that share corners with twelve CeLa6Ce6 cuboctahedra, edges with twelve CeLa6Ce6 cuboctahedra, edges with twelve equivalent LaLa6Ce6 cuboctahedra, faces with six equivalent CeLa6Ce6 cuboctahedra, and faces with twelve equivalent LaLa6Ce6 cuboctahedra. All Ce–Ce bond lengths are 3.55 Å. All Ce–La bond lengths are 3.59 Å. In the second Ce site, Ce is bonded to six equivalent Ce and six La atoms to form CeLa6Ce6 cuboctahedra that share corners with five equivalent LaLa10Ce6 cuboctahedra, corners with twelve CeLa6Ce6 cuboctahedra, edges with ten LaLa6Ce6 cuboctahedra, edges with twelve CeLa6Ce6 cuboctahedra, faces with six equivalent CeLa6Ce6 cuboctahedra, and faces with fifteen LaLa6Ce6 cuboctahedra. All Ce–Ce bond lengths are 3.55 Å. All Ce–La bond lengths are 3.59 Å. In the third Ce site, Ce is bonded to six equivalent Ce and six La atoms to form CeLa6Ce6 cuboctahedra that share corners with five equivalent LaLa10Ce6 cuboctahedra, corners with twelve CeLa6Ce6 cuboctahedra, edges with ten LaLa6Ce6 cuboctahedra, edges with twelve CeLa6Ce6 cuboctahedra, faces with six equivalent CeLa6Ce6 cuboctahedra, and faces with fifteen LaLa6Ce6 cuboctahedra. All Ce–Ce bond lengths are 3.55 Å. All Ce–La bond lengths are 3.59 Å. There are two inequivalent La sites. In the first La site, La is bonded to six Ce and six equivalent La atoms to form LaLa6Ce6 cuboctahedra that share corners with twelve LaLa6Ce6 cuboctahedra, edges with twelve CeLa6Ce6 cuboctahedra, edges with twelve LaLa6Ce6 cuboctahedra, faces with six equivalent LaLa6Ce6 cuboctahedra, and faces with twelve CeLa6Ce6 cuboctahedra. All La–La bond lengths are 3.55 Å. In the second La site, La is bonded to six Ce and ten equivalent La atoms to form LaLa10Ce6 cuboctahedra that share corners with ten CeLa6Ce6 cuboctahedra, corners with twelve LaLa6Ce6 cuboctahedra, edges with eight CeLa6Ce6 cuboctahedra, edges with sixteen LaLa6Ce6 cuboctahedra, faces with sixteen equivalent LaLa10Ce6 cuboctahedra, and faces with eighteen CeLa6Ce6 cuboctahedra. There are a spread of La–La bond distances ranging from 3.55–7.11 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Al2Ru3 by Materials Project

Ce5Ru3Al2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to four Ru and four Al atoms. There are a spread of Ce–Ru bond distances ranging from 2.63–3.37 Å. There are a spread of Ce–Al bond distances ranging from 3.19–3.26 Å. In the second Ce site, Ce is bonded to three Ru and one Al atom to form distorted corner-sharing CeAlRu3 tetrahedra. There are a spread of Ce–Ru bond distances ranging from 2.80–2.90 Å. The Ce–Al bond length is 3.22 Å. In the third Ce site, Ce is bonded in a 2-coordinate geometry to four Ru and four Al atoms. There are a spread of Ce–Ru bond distances ranging from 2.84–3.25 Å. There are a spread of Ce–Al bond distances ranging from 3.20–3.27 Å. In the fourth Ce site, Ce is bonded to three equivalent Ru and one Al atom to form distorted corner-sharing CeAlRu3 tetrahedra. All Ce–Ru bond lengths are 2.76 Å. The Ce–Al bond length is 3.19 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to six Ce and two Al atoms. There are one shorter (2.61 Å) and one longer (2.63 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a 8-coordinate geometry to six Ce and two equivalent Al atoms. There are one shorter (2.61 Å) and one longer (2.63 Å) Ru–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to seven Ce and three equivalent Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to seven Ce and three Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2VCo16 by Materials Project

Ce2VCo16 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to one V and nineteen Co atoms. The Ce–V bond length is 3.05 Å. There are a spread of Ce–Co bond distances ranging from 2.85–3.21 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.93–3.30 Å. V is bonded in a 1-coordinate geometry to one Ce and thirteen Co atoms. There are a spread of V–Co bond distances ranging from 2.25–2.67 Å. There are twelve inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Ce and ten Co atoms to form CoCe2Co10 cuboctahedra that share corners with fourteen CoCe2V2Co8 cuboctahedra, edges with six CoCe3Co9 cuboctahedra, and faces with ten CoCe2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.56 Å. In the second Co site, Co is bonded to two equivalent Ce and ten Co atoms to form CoCe2Co10 cuboctahedra that share corners with fourteen CoCe2V2Co8 cuboctahedra, edges with six CoCe3Co9 cuboctahedra, and faces with ten CoCe2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.57 Å. In the third Co site, Co is bonded to two equivalent Ce, two equivalent V, and eight Co atoms to form distorted CoCe2V2Co8 cuboctahedra that share corners with fourteen CoCe2Co10 cuboctahedra, edges with six CoCe3Co9 cuboctahedra, and faces with ten CoCe2Co10 cuboctahedra. There are four shorter (2.39 Å) and four longer (2.41 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to two equivalent Ce, two equivalent V, and eight Co atoms to form distorted CoCe2V2Co8 cuboctahedra that share corners with fourteen CoCe2Co10 cuboctahedra, edges with six CoCe3Co9 cuboctahedra, and faces with ten CoCe2Co10 cuboctahedra. There are four shorter (2.39 Å) and four longer (2.41 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a 2-coordinate geometry to one Ce, one V, and twelve Co atoms. There are three shorter (2.62 Å) and six longer (2.68 Å) Co–Co bond lengths. In the sixth Co site, Co is bonded in a 12-coordinate geometry to two Ce, one V, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.36–2.56 Å. In the seventh Co site, Co is bonded in a 12-coordinate geometry to two Ce, one V, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.36–2.56 Å. In the eighth Co site, Co is bonded in a 12-coordinate geometry to two Ce, one V, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.51–2.56 Å. In the ninth Co site, Co is bonded to three Ce and nine Co atoms to form a mixture of distorted corner, edge, and face-sharing CoCe3Co9 cuboctahedra. Both Co–Co bond lengths are 2.43 Å. In the tenth Co site, Co is bonded to three Ce and nine Co atoms to form a mixture of distorted corner, edge, and face-sharing CoCe3Co9 cuboctahedra. In the eleventh Co site, Co is bonded to three Ce, one V, and eight Co atoms to form distorted CoCe3VCo8 cuboctahedra that share corners with fifteen CoCe2Co10 cuboctahedra, edges with eight CoCe2Co10 cuboctahedra, and faces with ten CoCe2V2Co8 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.48 Å) Co–Co bond lengths. In the twelfth Co site, Co is bonded to three Ce, one V, and eight Co atoms to form distorted CoCe3VCo8 cuboctahedra that share corners with fifteen CoCe2Co10 cuboctahedra, edges with eight CoCe2Co10 cuboctahedra, and faces with ten CoCe2V2Co8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Ni7P4 by Materials Project

Ce2Ni7P4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to eleven Ni and five P atoms. There are a spread of Ce–Ni bond distances ranging from 2.95–3.28 Å. There are a spread of Ce–P bond distances ranging from 2.94–3.04 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to eleven Ni and six P atoms. There are a spread of Ce–Ni bond distances ranging from 2.98–3.29 Å. There are a spread of Ce–P bond distances ranging from 2.86–2.95 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ce and three P atoms. There are one shorter (2.18 Å) and two longer (2.31 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 3-coordinate geometry to three Ce and three P atoms. There are one shorter (2.19 Å) and two longer (2.35 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 and corner-sharing NiCe4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.36 Å. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Ce and four P atoms. There are a spread of Ni–P bond distances ranging from 2.27–2.38 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to two Ce and three P atoms. There are one shorter (2.16 Å) and two longer (2.33 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to three Ce and four P atoms. There are a spread of Ni–P bond distances ranging from 2.24–2.39 Å. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to four Ce and four P atoms. There are a spread of Ni–P bond distances ranging from 2.34–2.43 Å. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three equivalent Ce and six 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 two equivalent Ce and seven Ni atoms. In the fourth 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 Ce6B2(CBr)3 by Materials Project

Ce6B2(CBr)3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Ce+3.17+ sites. In the first Ce+3.17+ site, Ce+3.17+ is bonded to three C+3.33- and three Br1- atoms to form a mixture of distorted corner and edge-sharing CeC3Br3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.35 Å) and two longer (2.54 Å) Ce–C bond lengths. There are two shorter (3.16 Å) and one longer (3.17 Å) Ce–Br bond lengths. In the second Ce+3.17+ site, Ce+3.17+ is bonded in a 9-coordinate geometry to four equivalent B3-, two equivalent C+3.33-, and three Br1- atoms. There are two shorter (2.69 Å) and two longer (2.82 Å) Ce–B bond lengths. Both Ce–C bond lengths are 2.55 Å. There are two shorter (3.24 Å) and one longer (3.30 Å) Ce–Br bond lengths. In the third Ce+3.17+ site, Ce+3.17+ is bonded in a 7-coordinate geometry to two equivalent B3-, three C+3.33-, and two equivalent Br1- atoms. Both Ce–B bond lengths are 2.86 Å. There are two shorter (2.57 Å) and one longer (2.59 Å) Ce–C bond lengths. Both Ce–Br bond lengths are 3.16 Å. B3- is bonded in a distorted single-bond geometry to six Ce+3.17+ and one C+3.33- atom. The B–C bond length is 1.53 Å. There are two inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded to five Ce+3.17+ and one B3- atom to form distorted edge-sharing CCe5B octahedra. In the second C+3.33- site, C+3.33- is bonded to six Ce+3.17+ atoms to form edge-sharing CCe6 octahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ce+3.17+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ce+3.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Th3O11 by Materials Project

Th3Ce3O11 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three 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 2.37–2.63 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 2.39–2.55 Å. In the third 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 2.40–2.49 Å. There are three inequivalent Ce+3.33+ sites. In the first Ce+3.33+ site, Ce+3.33+ 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 2.35–2.47 Å. In the second Ce+3.33+ site, Ce+3.33+ 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 2.35–2.49 Å. In the third Ce+3.33+ site, Ce+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.41 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to three Th4+ and one Ce+3.33+ atom to form OCeTh3 tetrahedra that share corners with fifteen OCeTh3 tetrahedra and edges with six OCe2Th2 tetrahedra. In the second O2- site, O2- is bonded to one Th4+ and three Ce+3.33+ atoms to form a mixture of edge and corner-sharing OCe3Th tetrahedra. In the third O2- site, O2- is bonded to two equivalent Th4+ and two Ce+3.33+ atoms to form OCe2Th2 tetrahedra that share corners with sixteen OCeTh3 tetrahedra and edges with five OCe2Th2 tetrahedra. In the fourth O2- site, O2- is bonded to two Th4+ and two equivalent Ce+3.33+ atoms to form OCe2Th2 tetrahedra that share corners with fourteen OCe3Th tetrahedra and edges with six OCe2Th2 tetrahedra. In the fifth O2- site, O2- is bonded to one Th4+ and three Ce+3.33+ atoms to form distorted OCe3Th tetrahedra that share corners with sixteen OCeTh3 tetrahedra and edges with four OCe2Th2 tetrahedra. In the sixth O2- site, O2- is bonded to three Th4+ and one Ce+3.33+ atom to form OCeTh3 tetrahedra that share corners with fifteen OCe3Th tetrahedra and edges with six OCe2Th2 tetrahedra. In the seventh O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OCeTh3 tetrahedra and edges with six OCe2Th2 tetrahedra. In the eighth O2- site, O2- is bonded to three Th4+ and one Ce+3.33+ atom to form OCeTh3 tetrahedra that share corners with fifteen OCeTh3 tetrahedra and edges with six OCe3Th tetrahedra. In the ninth O2- site, O2- is bonded to one Th4+ and three Ce+3.33+ atoms to form distorted OCe3Th tetrahedra that share corners with sixteen OCeTh3 tetrahedra and edges with four OCe3Th tetrahedra. In the tenth O2- site, O2- is bonded to three Th4+ and one Ce+3.33+ 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+3.33+ atoms to form a mixture of edge and corner-sharing OCe3Th tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2S3O16 by Materials Project

Ce2S3O16 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.12–2.88 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.00–2.72 Å. There are three 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 1.47–1.50 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.44–1.51 Å. 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 1.44–1.55 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ce and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ce and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ce and one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a distorted linear geometry to one Ce and one S atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ce and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Ce and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ce and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two equivalent Ce and one S atom. In the thirteenth O site, O is bonded in a water-like geometry to one Ce and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Ce atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5(MgGe)8 by Materials Project

Ce5(MgGe)8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to four Ge atoms to form distorted MgGe4 tetrahedra that share corners with six CeGe6 octahedra, corners with six MgGe4 tetrahedra, edges with three CeGe6 octahedra, and edges with three MgGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–58°. There are a spread of Mg–Ge bond distances ranging from 2.76–2.97 Å. In the second Mg site, Mg is bonded to one Ce and four Ge atoms to form distorted MgCeGe4 tetrahedra that share corners with four CeGe6 octahedra, corners with six MgGe4 tetrahedra, edges with two equivalent CeGe6 octahedra, edges with three MgGe4 tetrahedra, and faces with three MgCe2Ge4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–60°. The Mg–Ce bond length is 3.43 Å. There are a spread of Mg–Ge bond distances ranging from 2.65–2.89 Å. In the third Mg site, Mg is bonded to three equivalent Ce and four Ge atoms to form distorted MgCe3Ge4 tetrahedra that share a cornercorner with one CeGe6 octahedra, corners with five MgCeGe4 tetrahedra, edges with two equivalent CeGe6 octahedra, edges with six MgCeGe4 tetrahedra, and faces with four MgCe2Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (3.31 Å) and one longer (3.35 Å) Mg–Ce bond lengths. There are one shorter (2.72 Å) and three longer (2.75 Å) Mg–Ge bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Ce and four Ge atoms to form distorted MgCe2Ge4 tetrahedra that share corners with three CeGe6 octahedra, corners with five MgGe4 tetrahedra, edges with three CeGe6 octahedra, edges with four MgCe3Ge4 tetrahedra, and faces with three MgCeGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–58°. Both Mg–Ce bond lengths are 3.36 Å. There are a spread of Mg–Ge bond distances ranging from 2.68–2.82 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to six Ge atoms to form distorted CeGe6 octahedra that share corners with eight MgGe4 tetrahedra, edges with four CeGe6 octahedra, and edges with seven MgGe4 tetrahedra. There are a spread of Ce–Ge bond distances ranging from 3.06–3.26 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six Mg and six Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.15–3.29 Å. In the third Ce site, Ce is bonded to six Ge atoms to form distorted CeGe6 octahedra that share corners with twelve MgCe2Ge4 tetrahedra, edges with six CeGe6 octahedra, and edges with six MgCe2Ge4 tetrahedra. There are two shorter (3.04 Å) and four longer (3.12 Å) Ce–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Ce, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to four Mg and three Ce atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Mg and three Ce atoms. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to four Mg and three Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Ni3Pt by Materials Project

Ce4PtNi3 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 7-coordinate geometry to one Pt and six Ni atoms. The Ce–Pt bond length is 3.06 Å. There are two shorter (2.87 Å) and four longer (2.88 Å) Ce–Ni bond lengths. In the second Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Pt and five Ni atoms. Both Ce–Pt bond lengths are 3.09 Å. There are four shorter (2.89 Å) and one longer (2.94 Å) Ce–Ni bond lengths. In the third Ce site, Ce is bonded in a 7-coordinate geometry to four equivalent Pt and three Ni atoms. All Ce–Pt bond lengths are 2.89 Å. There are one shorter (3.01 Å) and two longer (3.07 Å) Ce–Ni bond lengths. In the fourth Ce site, Ce is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.88–2.96 Å. Pt is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. Both Pt–Ni bond lengths are 2.87 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to seven Ce and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.73 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. In the third Ni site, Ni is bonded in a 9-coordinate geometry to seven Ce and two equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3UAl8 by Materials Project

UCe3Al8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. U is bonded in a 1-coordinate geometry to four Ce and twelve Al atoms. There are one shorter (3.31 Å) and three longer (3.38 Å) U–Ce bond lengths. All U–Al bond lengths are 3.26 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to three equivalent Ce and twelve Al atoms. All Ce–Ce bond lengths are 3.44 Å. There are three shorter (3.26 Å) and nine longer (3.28 Å) Ce–Al bond lengths. In the second Ce site, Ce is bonded in a 9-coordinate geometry to one U, three equivalent Ce, and twelve Al atoms. There are a spread of Ce–Al bond distances ranging from 3.22–3.37 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to three equivalent U and twelve Al atoms. There are a spread of Ce–Al bond distances ranging from 3.19–3.30 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to two equivalent U, four Ce, and six Al atoms to form a mixture of edge, corner, and face-sharing AlCe4U2Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.77–2.80 Å. In the second Al site, Al is bonded to one U, five Ce, and six Al atoms to form a mixture of edge, corner, and face-sharing AlCe5UAl6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.78–2.80 Å. In the third Al site, Al is bonded to three equivalent U, three equivalent Ce, and six Al atoms to form AlCe3U3Al6 cuboctahedra that share corners with eighteen AlCe4U2Al6 cuboctahedra, edges with six equivalent AlCe3U3Al6 cuboctahedra, and faces with eighteen AlCe4U2Al6 cuboctahedra. In the fourth Al site, Al is bonded to six Ce and six Al atoms to form AlCe6Al6 cuboctahedra that share corners with eighteen AlCe4U2Al6 cuboctahedra, edges with six equivalent AlCe6Al6 cuboctahedra, and faces with eighteen AlCe4U2Al6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Mn7Al10 by Materials Project

Al10Ce2Mn7 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 10-coordinate geometry to ten Mn and nine Al atoms. There are a spread of Ce–Mn bond distances ranging from 3.18–3.43 Å. There are a spread of Ce–Al bond distances ranging from 3.02–3.19 Å. In the second Ce site, Ce is bonded in a 1-coordinate geometry to five Mn and eleven Al atoms. There are a spread of Ce–Mn bond distances ranging from 3.17–3.49 Å. There are a spread of Ce–Al bond distances ranging from 3.10–3.41 Å. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to one Ce, three Mn, and seven Al atoms. There are a spread of Mn–Mn bond distances ranging from 2.49–2.61 Å. There are a spread of Mn–Al bond distances ranging from 2.52–2.69 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to one Ce, two equivalent Mn, and eight Al atoms. Both Mn–Mn bond lengths are 2.50 Å. There are a spread of Mn–Al bond distances ranging from 2.54–2.74 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to three Ce, four Mn, and five Al atoms. Both Mn–Mn bond lengths are 2.64 Å. There are two shorter (2.60 Å) and three longer (2.61 Å) Mn–Al bond lengths. In the fourth Mn site, Mn is bonded to three Ce, three Mn, and six Al atoms to form distorted MnCe3Mn3Al6 cuboctahedra that share corners with two equivalent MnCe3Mn3Al6 cuboctahedra, corners with five equivalent AlCe3Mn4Al5 cuboctahedra, an edgeedge with one AlCe3Mn4Al5 cuboctahedra, edges with four MnCe3Mn3Al6 cuboctahedra, faces with two equivalent AlCe3Mn4Al5 cuboctahedra, and faces with four MnCe3Mn3Al6 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.61–2.70 Å. In the fifth Mn site, Mn is bonded to three Ce, two equivalent Mn, and seven Al atoms to form distorted MnCe3Mn2Al7 cuboctahedra that share corners with two equivalent MnCe3Mn2Al7 cuboctahedra, corners with six equivalent AlCe3Mn4Al5 cuboctahedra, edges with four equivalent MnCe3Mn3Al6 cuboctahedra, faces with two equivalent AlCe3Mn4Al5 cuboctahedra, and faces with four equivalent MnCe3Mn3Al6 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.62–2.67 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to one Ce, six Mn, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–3.01 Å. In the second Al site, Al is bonded in a 8-coordinate geometry to one Ce, four Mn, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.08 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two Ce, five Mn, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.72 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to two Ce, five Mn, and three Al atoms. There are one shorter (2.76 Å) and one longer (2.77 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Ce, four Mn, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.69 Å. In the sixth Al site, Al is bonded to three Ce, four Mn, and five Al atoms to form distorted AlCe3Mn4Al5 cuboctahedra that share corners with two equivalent AlCe3Mn4Al5 cuboctahedra, corners with eight MnCe3Mn3Al6 cuboctahedra, an edgeedge with one MnCe3Mn3Al6 cuboctahedra, edges with two equivalent AlCe3Mn4Al5 cuboctahedra, faces with two equivalent AlCe3Mn4Al5 cuboctahedra, and faces with three MnCe3Mn3Al6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce8Re13B12 by Materials Project

Ce8Re13B12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to three equivalent Ce, nine Re, and six equivalent B atoms. All Ce–Ce bond lengths are 3.09 Å. There are a spread of Ce–Re bond distances ranging from 3.22–3.38 Å. All Ce–B bond lengths are 2.79 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to three Ce, nine Re, and six B atoms. Both Ce–Ce bond lengths are 3.11 Å. There are a spread of Ce–Re bond distances ranging from 3.02–3.39 Å. There are a spread of Ce–B bond distances ranging from 2.79–3.14 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a cuboctahedral geometry to six equivalent Ce and six equivalent Re atoms. All Re–Re bond lengths are 2.83 Å. In the second Re site, Re is bonded in a 2-coordinate geometry to six Ce and four B atoms. There are two shorter (2.20 Å) and two longer (2.24 Å) Re–B bond lengths. In the third Re site, Re is bonded in a 2-coordinate geometry to five Ce, one Re, and two equivalent B atoms. Both Re–B bond lengths are 2.23 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four Ce, two equivalent Re, and three B atoms. There is two shorter (1.83 Å) and one longer (1.87 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Ce, four Re, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2S4O17 by Materials Project

(Ce(SO4)2)4O2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of one water molecule and one Ce(SO4)2 framework. In the Ce(SO4)2 framework, there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.45 Å. In the second 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 2.32–2.44 Å. There are four 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 1.47–1.49 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.48 Å) and three longer (1.49 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 1.47–1.49 Å. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the second O site, O is bonded in a distorted water-like geometry to one Ce and one S atom. In the third O site, O is bonded in a linear geometry to one Ce and one S atom. In the fourth O site, O is bonded in a distorted linear geometry to one Ce and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the ninth O site, O is bonded in a water-like geometry to one Ce and one S atom. In the tenth O site, O is bonded in a distorted linear geometry to one Ce and one S atom. In the eleventh O site, O is bonded in a linear geometry to one Ce and one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗