Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Ce”

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

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

At least 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CeZnNi2 by Materials Project

CeNi2Zn is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Ni, and three equivalent Zn atoms. The Ce–Ce bond length is 3.34 Å. There are six shorter (2.94 Å) and three longer (3.17 Å) Ce–Ni bond lengths. All Ce–Zn bond lengths are 3.13 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Ni, and three equivalent Zn atoms. The Ce–Ce bond length is 3.34 Å. There are six shorter (2.94 Å) and three longer (3.17 Å) Ce–Ni bond lengths. All Ce–Zn bond lengths are 3.13 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Ni, and three equivalent Zn atoms. The Ce–Ce bond length is 3.34 Å. There are six shorter (2.94 Å) and three longer (3.17 Å) Ce–Ni bond lengths. All Ce–Zn bond lengths are 3.13 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to two Ce, twelve equivalent Ni, and six Zn atoms. All Ce–Ni bond lengths are 3.33 Å. All Ce–Zn bond lengths are 3.04 Å. Ni is bonded to five Ce, four equivalent Ni, and three Zn atoms to form distorted NiCe5Zn3Ni4 cuboctahedra that share corners with two equivalent ZnCe6Ni6 cuboctahedra, corners with fifteen equivalent NiCe5Zn3Ni4 cuboctahedra, edges with eight equivalent NiCe5Zn3Ni4 cuboctahedra, faces with three equivalent ZnCe6Ni6 cuboctahedra, and faces with eleven equivalent NiCe5Zn3Ni4 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.66 Å) Ni–Ni bond lengths. There are a spread of Ni–Zn bond distances ranging from 2.53–2.56 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Ni atoms. In the second Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Ni atoms. In the third Zn site, Zn is bonded to six Ce and six equivalent Ni atoms to form ZnCe6Ni6 cuboctahedra that share corners with twelve equivalent NiCe5Zn3Ni4 cuboctahedra, edges with six equivalent ZnCe6Ni6 cuboctahedra, and faces with eighteen equivalent NiCe5Zn3Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Mg by Materials Project

MgCe2 is beta-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Ce atoms to form distorted MgCe9Mg3 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve MgCe9Mg3 cuboctahedra, edges with six equivalent MgCe9Mg3 cuboctahedra, edges with twelve CeCe8Mg4 cuboctahedra, faces with four MgCe9Mg3 cuboctahedra, and faces with sixteen CeCe8Mg4 cuboctahedra. All Mg–Mg bond lengths are 3.34 Å. There are a spread of Mg–Ce bond distances ranging from 3.34–3.41 Å. In the second Mg site, Mg is bonded to three equivalent Mg and nine Ce atoms to form distorted MgCe9Mg3 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve MgCe9Mg3 cuboctahedra, edges with six equivalent MgCe9Mg3 cuboctahedra, edges with twelve CeCe8Mg4 cuboctahedra, faces with four MgCe9Mg3 cuboctahedra, and faces with sixteen CeCe8Mg4 cuboctahedra. There are a spread of Mg–Ce bond distances ranging from 3.34–3.41 Å. In the third Mg site, Mg is bonded to three equivalent Mg and nine Ce atoms to form distorted MgCe9Mg3 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve MgCe9Mg3 cuboctahedra, edges with six equivalent MgCe9Mg3 cuboctahedra, edges with twelve CeCe8Mg4 cuboctahedra, faces with four equivalent MgCe9Mg3 cuboctahedra, and faces with sixteen CeCe8Mg4 cuboctahedra. All Mg–Mg bond lengths are 3.34 Å. There are a spread of Mg–Ce bond distances ranging from 3.34–3.41 Å. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded to four Mg and eight Ce atoms to form distorted CeCe8Mg4 cuboctahedra that share corners with eighteen CeCe8Mg4 cuboctahedra, edges with eight MgCe9Mg3 cuboctahedra, edges with ten CeCe8Mg4 cuboctahedra, faces with eight MgCe9Mg3 cuboctahedra, and faces with twelve CeCe8Mg4 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.04–3.50 Å. In the second Ce site, Ce is bonded to four Mg and eight Ce atoms to form distorted CeCe8Mg4 cuboctahedra that share corners with eighteen CeCe8Mg4 cuboctahedra, edges with eight MgCe9Mg3 cuboctahedra, edges with ten CeCe8Mg4 cuboctahedra, faces with eight MgCe9Mg3 cuboctahedra, and faces with twelve CeCe8Mg4 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.04–3.50 Å. In the third Ce site, Ce is bonded to six Mg and six Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve MgCe9Mg3 cuboctahedra, edges with eighteen CeCe8Mg4 cuboctahedra, faces with eight MgCe9Mg3 cuboctahedra, and faces with twelve CeCe8Mg4 cuboctahedra. All Ce–Ce bond lengths are 3.46 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 eighteen CeCe8Mg4 cuboctahedra, edges with eight MgCe9Mg3 cuboctahedra, edges with ten CeCe6Mg6 cuboctahedra, faces with eight MgCe9Mg3 cuboctahedra, and faces with twelve CeCe8Mg4 cuboctahedra. In the fifth Ce site, Ce is bonded to four Mg and eight Ce atoms to form distorted CeCe8Mg4 cuboctahedra that share corners with eighteen CeCe8Mg4 cuboctahedra, edges with eight MgCe9Mg3 cuboctahedra, edges with ten CeCe6Mg6 cuboctahedra, faces with eight MgCe9Mg3 cuboctahedra, and faces with twelve CeCe8Mg4 cuboctahedra. There are one shorter (3.37 Å) and two longer (3.41 Å) Ce–Mg bond lengths. There are a spread of Ce–Ce bond distances ranging from 3.04–3.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZnCo2 by Materials Project

CeCo2Zn is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Co, and three equivalent Zn atoms. The Ce–Ce bond length is 3.24 Å. There are six shorter (2.87 Å) and three longer (3.08 Å) Ce–Co bond lengths. All Ce–Zn bond lengths are 3.07 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Co, and three equivalent Zn atoms. The Ce–Ce bond length is 3.24 Å. There are six shorter (2.87 Å) and three longer (3.08 Å) Ce–Co bond lengths. All Ce–Zn bond lengths are 3.07 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Co, and three equivalent Zn atoms. The Ce–Ce bond length is 3.24 Å. There are six shorter (2.87 Å) and three longer (3.08 Å) Ce–Co bond lengths. All Ce–Zn bond lengths are 3.07 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to two Ce, twelve equivalent Co, and six Zn atoms. All Ce–Co bond lengths are 3.26 Å. All Ce–Zn bond lengths are 2.99 Å. Co is bonded to five Ce, four equivalent Co, and three Zn atoms to form distorted CoCe5Zn3Co4 cuboctahedra that share corners with two equivalent ZnCe6Co6 cuboctahedra, corners with fifteen equivalent CoCe5Zn3Co4 cuboctahedra, edges with eight equivalent CoCe5Zn3Co4 cuboctahedra, faces with three equivalent ZnCe6Co6 cuboctahedra, and faces with eleven equivalent CoCe5Zn3Co4 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.61 Å) Co–Co bond lengths. There are two shorter (2.48 Å) and one longer (2.50 Å) Co–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Co atoms. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Co atoms. In the third Zn site, Zn is bonded to six Ce and six equivalent Co atoms to form distorted ZnCe6Co6 cuboctahedra that share corners with twelve equivalent CoCe5Zn3Co4 cuboctahedra, edges with six equivalent ZnCe6Co6 cuboctahedra, and faces with eighteen equivalent CoCe5Zn3Co4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2InCu2 by Materials Project

Ce2Cu2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 11-coordinate geometry to three Ce, six equivalent Cu, and two equivalent In atoms. There are one shorter (2.88 Å) and two longer (3.15 Å) Ce–Ce bond lengths. There are four shorter (2.93 Å) and two longer (2.94 Å) Ce–Cu bond lengths. Both Ce–In bond lengths are 3.33 Å. In the second Ce site, Ce is bonded in a 11-coordinate geometry to three Ce, six equivalent Cu, and two equivalent In atoms. Both Ce–Ce bond lengths are 3.15 Å. There are four shorter (2.93 Å) and two longer (2.94 Å) Ce–Cu bond lengths. Both Ce–In bond lengths are 3.33 Å. In the third Ce site, Ce is bonded in a 11-coordinate geometry to three Ce, six equivalent Cu, and two equivalent In atoms. There are one shorter (2.88 Å) and two longer (3.15 Å) Ce–Ce bond lengths. There are four shorter (2.93 Å) and two longer (2.94 Å) Ce–Cu bond lengths. Both Ce–In bond lengths are 3.33 Å. In the fourth Ce site, Ce is bonded in a 11-coordinate geometry to three Ce, six equivalent Cu, and two equivalent In atoms. Both Ce–Ce bond lengths are 3.15 Å. There are four shorter (2.93 Å) and two longer (2.94 Å) Ce–Cu bond lengths. Both Ce–In bond lengths are 3.33 Å. Cu is bonded in a 6-coordinate geometry to six Ce atoms. In is bonded to four Ce and two equivalent In atoms to form distorted corner-sharing InCe4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. Both In–In bond lengths are 3.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Co8Si by Materials Project

Ce3Co8Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Co, and three equivalent Si atoms. The Ce–Ce bond length is 3.10 Å. There are six shorter (2.79 Å) and three longer (3.05 Å) Ce–Co bond lengths. All Ce–Si bond lengths are 3.01 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Co, and three equivalent Si atoms. The Ce–Ce bond length is 3.10 Å. There are six shorter (2.79 Å) and three longer (3.05 Å) Ce–Co bond lengths. All Ce–Si bond lengths are 3.01 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Co, and three equivalent Si atoms. The Ce–Ce bond length is 3.10 Å. There are six shorter (2.79 Å) and three longer (3.05 Å) Ce–Co bond lengths. All Ce–Si bond lengths are 3.01 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to two Ce and eighteen Co atoms. There are six shorter (2.92 Å) and twelve longer (3.17 Å) Ce–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to five Ce, six Co, and one Si atom to form distorted CoCe5Co6Si cuboctahedra that share corners with two equivalent SiCe6Co6 cuboctahedra, corners with fifteen equivalent CoCe5Co6Si cuboctahedra, edges with eight equivalent CoCe5Co6Si cuboctahedra, faces with three equivalent SiCe6Co6 cuboctahedra, and faces with eleven equivalent CoCe5Co6Si cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.53 Å. The Co–Si bond length is 2.43 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Co atoms. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Co atoms. Si is bonded to six Ce and six equivalent Co atoms to form SiCe6Co6 cuboctahedra that share corners with twelve equivalent CoCe5Co6Si cuboctahedra, edges with six equivalent SiCe6Co6 cuboctahedra, and faces with eighteen equivalent CoCe5Co6Si cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce11O20 by Materials Project

Ce11O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ce+3.64+ sites. In the first Ce+3.64+ site, Ce+3.64+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.66 Å. In the second Ce+3.64+ site, Ce+3.64+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.56 Å. In the third Ce+3.64+ site, Ce+3.64+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CeO7 pentagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.30–2.44 Å. In the fourth Ce+3.64+ site, Ce+3.64+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.55 Å. In the fifth Ce+3.64+ site, Ce+3.64+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CeO7 pentagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.31–2.41 Å. In the sixth Ce+3.64+ site, Ce+3.64+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.46 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce+3.64+ atoms to form a mixture of distorted edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce+3.64+ atoms to form a mixture of distorted edge and corner-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce+3.64+ atoms to form a mixture of distorted edge and corner-sharing OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce+3.64+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to four Ce+3.64+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the sixth O2- site, O2- is bonded to four Ce+3.64+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the seventh O2- site, O2- is bonded to four Ce+3.64+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the eighth O2- site, O2- is bonded to four Ce+3.64+ atoms to form a mixture of distorted edge and corner-sharing OCe4 tetrahedra. In the ninth O2- site, O2- is bonded to four Ce+3.64+ atoms to form a mixture of distorted edge and corner-sharing OCe4 tetrahedra. In the tenth O2- site, O2- is bonded to four Ce+3.64+ atoms to form a mixture of distorted edge and corner-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ce4B12(H12Cl)4 by Materials Project

Li3Ce4B12(H12Cl)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four H+0.50+ atoms. There are two shorter (1.97 Å) and two longer (2.16 Å) Li–H bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 1.99–2.16 Å. There are two inequivalent Ce+3.25+ sites. In the first Ce+3.25+ site, Ce+3.25+ is bonded to nine H+0.50+ and three Cl1- atoms to form distorted CeH9Cl3 cuboctahedra that share an edgeedge with one CeH9Cl3 cuboctahedra and faces with three BH4 tetrahedra. There are a spread of Ce–H bond distances ranging from 2.38–2.46 Å. There are a spread of Ce–Cl bond distances ranging from 2.95–2.99 Å. In the second Ce+3.25+ site, Ce+3.25+ is bonded in a 12-coordinate geometry to nine H+0.50+ and three Cl1- atoms. There are a spread of Ce–H bond distances ranging from 2.31–2.57 Å. There are a spread of Ce–Cl bond distances ranging from 2.93–2.96 Å. There are six inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one CeH9Cl3 cuboctahedra. There is one shorter (1.21 Å) and three longer (1.24 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one CeH9Cl3 cuboctahedra. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. In the third B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one CeH9Cl3 cuboctahedra. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. In the fourth B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. In the fifth B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. In the sixth B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.25 Å. There are twenty-four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ce+3.25+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in a distorted T-shaped geometry to two Li1+ and one B3- atom. In the eleventh H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the twelfth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the thirteenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the fourteenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the fifteenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the sixteenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the seventeenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the eighteenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the nineteenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the twentieth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the twenty-first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ce+3.25+ and one B3- atom. In the twenty-second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. In the twenty-third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ce+3.25+ and one B3- atom. In the twenty-fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Ce+3.25+ and one B3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ce+3.25+ atoms. In the second Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Ce+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce11(Ni2Ge3)2 by Materials Project

Ce11(Ni2Ge3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to one Ni and five Ge atoms. The Ce–Ni bond length is 2.89 Å. There are a spread of Ce–Ge bond distances ranging from 3.05–3.21 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to four equivalent Ni and four Ge atoms. There are two shorter (2.94 Å) and two longer (3.02 Å) Ce–Ni bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.05–3.30 Å. In the third Ce site, Ce is bonded in a 6-coordinate geometry to one Ni and five Ge atoms. The Ce–Ni bond length is 2.80 Å. There are a spread of Ce–Ge bond distances ranging from 3.02–3.04 Å. In the fourth Ce site, Ce is bonded in a 7-coordinate geometry to three equivalent Ni and four Ge atoms. There are one shorter (2.83 Å) and two longer (2.94 Å) Ce–Ni bond lengths. There are two shorter (3.11 Å) and two longer (3.14 Å) Ce–Ge bond lengths. In the fifth Ce site, Ce is bonded in a 7-coordinate geometry to three equivalent Ni and four Ge atoms. There are two shorter (2.82 Å) and one longer (2.92 Å) Ce–Ni bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.10–3.56 Å. In the sixth Ce site, Ce is bonded in a square co-planar geometry to four equivalent Ge atoms. All Ce–Ge bond lengths are 3.02 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Ce, one Ni, and two equivalent Ge atoms. The Ni–Ni bond length is 2.43 Å. Both Ni–Ge bond lengths are 2.52 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Ce, two equivalent Ni, and one Ge atom. Both Ni–Ni bond lengths are 2.52 Å. The Ni–Ge bond length is 2.49 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Ce atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Ce and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ce5Ge4 by Materials Project

Li3Ce5Ge4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a distorted L-shaped geometry to two equivalent Ce and two equivalent Ge atoms. Both Li–Ce bond lengths are 3.22 Å. Both Li–Ge bond lengths are 2.60 Å. In the second Li site, Li is bonded in a distorted L-shaped geometry to two equivalent Li, two equivalent Ce, and two equivalent Ge atoms. Both Li–Li bond lengths are 2.71 Å. Both Li–Ce bond lengths are 3.45 Å. Both Li–Ge bond lengths are 2.59 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and four Ce atoms. There are two shorter (3.35 Å) and two longer (3.58 Å) Li–Ce bond lengths. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to two equivalent Li, two equivalent Ce, and four equivalent Ge atoms. Both Ce–Ce bond lengths are 2.81 Å. All Ce–Ge bond lengths are 3.06 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to eight Ge atoms. There are four shorter (3.05 Å) and four longer (3.29 Å) Ce–Ge bond lengths. In the third Ce site, Ce is bonded in a 4-coordinate geometry to four Li, two equivalent Ce, and two equivalent Ge atoms. Both Ce–Ge bond lengths are 3.46 Å. In the fourth Ce site, Ce is bonded in a 4-coordinate geometry to eight Ge atoms. There are four shorter (3.04 Å) and four longer (3.28 Å) Ce–Ge bond lengths. In the fifth Ce site, Ce is bonded in a 6-coordinate geometry to two equivalent Li and four equivalent Ge atoms. All Ce–Ge bond lengths are 3.04 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to one Li, seven Ce, and one Ge atom. The Ge–Ge bond length is 2.82 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Ce, and two Ge atoms. The Ge–Ge bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Mg by Materials Project

MgCe5 is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Ce atoms to form MgCe10Mg2 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, faces with four equivalent MgCe10Mg2 cuboctahedra, and faces with sixteen CeCe12 cuboctahedra. Both Mg–Mg bond lengths are 3.41 Å. There are a spread of Mg–Ce bond distances ranging from 3.49–3.59 Å. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with eighteen CeCe12 cuboctahedra, edges with eight equivalent MgCe10Mg2 cuboctahedra, edges with ten CeCe10Mg2 cuboctahedra, faces with two equivalent MgCe10Mg2 cuboctahedra, and faces with eighteen CeCe12 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.35–3.62 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 CeCe12 cuboctahedra, edges with four equivalent MgCe10Mg2 cuboctahedra, edges with fourteen CeCe12 cuboctahedra, faces with four equivalent MgCe10Mg2 cuboctahedra, and faces with sixteen CeCe12 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.34–3.73 Å. In the third Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe12 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, faces with six equivalent MgCe10Mg2 cuboctahedra, and faces with fourteen CeCe12 cuboctahedra. There are two shorter (3.41 Å) and four longer (3.59 Å) Ce–Ce bond lengths. In the fourth Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form distorted CeCe10Mg2 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with three equivalent MgCe10Mg2 cuboctahedra, edges with fifteen CeCe12 cuboctahedra, faces with two equivalent MgCe10Mg2 cuboctahedra, and faces with eighteen CeCe12 cuboctahedra. There are two shorter (3.20 Å) and two longer (3.41 Å) Ce–Ce bond lengths. In the fifth Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form distorted CeCe10Mg2 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with three equivalent MgCe10Mg2 cuboctahedra, edges with fifteen CeCe10Mg2 cuboctahedra, faces with two equivalent MgCe10Mg2 cuboctahedra, and faces with eighteen CeCe12 cuboctahedra. Both Ce–Ce bond lengths are 3.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Mg by Materials Project

MgCe5 is beta-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Ce atoms to form MgCe10Mg2 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with two equivalent MgCe10Mg2 cuboctahedra, and faces with eighteen CeCe10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–Ce bond distances ranging from 3.32–3.49 Å. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form distorted CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with six equivalent MgCe10Mg2 cuboctahedra, edges with twelve CeCe9Mg3 cuboctahedra, faces with three equivalent MgCe10Mg2 cuboctahedra, and faces with seventeen CeCe10Mg2 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.15–3.55 Å. In the second Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form distorted CeCe9Mg3 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with two equivalent MgCe10Mg2 cuboctahedra, edges with sixteen CeCe10Mg2 cuboctahedra, faces with five equivalent MgCe10Mg2 cuboctahedra, and faces with fifteen CeCe10Mg2 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.24–3.57 Å. In the third Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form distorted CeCe10Mg2 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with three equivalent MgCe10Mg2 cuboctahedra, edges with fifteen CeCe10Mg2 cuboctahedra, faces with three equivalent MgCe10Mg2 cuboctahedra, and faces with seventeen CeCe10Mg2 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 2.89–3.54 Å. In the fourth Ce site, Ce is bonded to one Mg and eleven Ce atoms to form distorted CeCe11Mg cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe10Mg2 cuboctahedra, edges with fourteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe10Mg2 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. There are two shorter (3.24 Å) and two longer (3.43 Å) Ce–Ce bond lengths. In the fifth Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form distorted CeCe10Mg2 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with three equivalent MgCe10Mg2 cuboctahedra, edges with fifteen CeCe10Mg2 cuboctahedra, faces with three equivalent MgCe10Mg2 cuboctahedra, and faces with seventeen CeCe10Mg2 cuboctahedra. Both Ce–Ce bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce11MnS16 by Materials Project

Ce11MnS16 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded to eight S atoms to form a mixture of distorted edge, face, and corner-sharing CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.86–3.08 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.83–3.23 Å. In the third Ce site, Ce is bonded to eight S atoms to form a mixture of distorted edge, face, and corner-sharing CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.86–3.07 Å. In the fourth Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.18 Å. In the fifth Ce site, Ce is bonded to eight S atoms to form a mixture of distorted edge, face, and corner-sharing CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.85–3.07 Å. In the sixth Ce site, Ce is bonded to eight S atoms to form a mixture of distorted edge, face, and corner-sharing CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.85–3.05 Å. Mn is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Mn–S bond distances ranging from 2.73–3.13 Å. There are eight inequivalent S sites. In the first S site, S is bonded to five Ce and one Mn atom to form distorted SCe5Mn octahedra that share corners with fifteen SCe5Mn octahedra, edges with six SCe6 octahedra, and faces with five SCe5Mn octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the second S site, S is bonded to six Ce atoms to form distorted SCe6 octahedra that share corners with fifteen SCe5Mn octahedra, edges with six SCe6 octahedra, and faces with five SCe6 octahedra. The corner-sharing octahedra tilt angles range from 18–50°. In the third S site, S is bonded to five Ce and one Mn atom to form a mixture of distorted edge, face, and corner-sharing SCe5Mn octahedra. The corner-sharing octahedra tilt angles range from 16–52°. In the fourth S site, S is bonded to five Ce and one Mn atom to form distorted SCe5Mn octahedra that share corners with fifteen SCe5Mn octahedra, edges with six SCe6 octahedra, and faces with five SCe5Mn octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the fifth S site, S is bonded to six Ce atoms to form distorted SCe6 octahedra that share corners with fifteen SCe5Mn octahedra, edges with six SCe6 octahedra, and faces with five SCe5Mn octahedra. The corner-sharing octahedra tilt angles range from 18–51°. In the sixth S site, S is bonded to six Ce atoms to form a mixture of distorted edge, face, and corner-sharing SCe6 octahedra. The corner-sharing octahedra tilt angles range from 18–52°. In the seventh S site, S is bonded to five Ce and one Mn atom to form distorted SCe5Mn octahedra that share corners with fifteen SCe5Mn octahedra, edges with six SCe5Mn octahedra, and faces with five SCe6 octahedra. The corner-sharing octahedra tilt angles range from 15–51°. In the eighth S site, S is bonded to six Ce atoms to form distorted SCe6 octahedra that share corners with fifteen SCe5Mn octahedra, edges with six SCe6 octahedra, and faces with five SCe6 octahedra. The corner-sharing octahedra tilt angles range from 18–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce6Al3Fe11 by Materials Project

Ce6Fe11Al3 is Hexagonal Laves-derived structured and crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to one Ce, four Fe, and two equivalent Al atoms. The Ce–Ce bond length is 3.15 Å. There are a spread of Ce–Fe bond distances ranging from 2.77–3.19 Å. Both Ce–Al bond lengths are 3.32 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to one Ce, one Fe, and five Al atoms. The Ce–Fe bond length is 2.93 Å. There are a spread of Ce–Al bond distances ranging from 3.18–3.24 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to eight Fe and five Al atoms. There are four shorter (2.98 Å) and four longer (3.16 Å) Ce–Fe bond lengths. There are one shorter (3.15 Å) and four longer (3.25 Å) Ce–Al bond lengths. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to twelve Fe and one Al atom. There are a spread of Ce–Fe bond distances ranging from 2.94–3.27 Å. The Ce–Al bond length is 3.16 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to three Ce and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.75 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Ce, six Fe, and three equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.59 Å. There are one shorter (2.49 Å) and two longer (2.57 Å) Fe–Al bond lengths. In the third Fe site, Fe is bonded to two Ce, nine Fe, and one Al atom to form a mixture of distorted corner and face-sharing FeCe2AlFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.62 Å. The Fe–Al bond length is 2.62 Å. In the fourth Fe site, Fe is bonded to ten Fe and two equivalent Al atoms to form a mixture of corner and face-sharing FeAl2Fe10 cuboctahedra. Both Fe–Fe bond lengths are 2.55 Å. Both Fe–Al bond lengths are 2.58 Å. In the fifth Fe site, Fe is bonded to five Ce and seven Fe atoms to form a mixture of distorted corner and face-sharing FeCe5Fe7 cuboctahedra. The Fe–Fe bond length is 2.64 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to ten Ce atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to five Ce, six Fe, and one Al atom. The Al–Al bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce9DyO20 by Materials Project

DyCe9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight O atoms. All Dy–O bond lengths are 2.38 Å. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. All Ce–O bond lengths are 2.36 Å. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. In the fourth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. In the fifth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe3Dy tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to one Dy and three Ce atoms to form OCe3Dy tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Dy tetrahedra. In the third O site, O is bonded to one Dy and three Ce atoms to form OCe3Dy tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Dy tetrahedra. In the fourth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fifth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the sixth O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Dy tetrahedra. In the seventh O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the eighth O site, O is bonded to one Dy and three Ce atoms to form OCe3Dy tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Dy tetrahedra. In the ninth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the tenth O site, O is bonded to one Dy and three Ce atoms to form a mixture of corner and edge-sharing OCe3Dy tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCe9O20 by Materials Project

YbCe9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight O atoms. All Yb–O bond lengths are 2.41 Å. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.38 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.35 Å) and four longer (2.37 Å) Ce–O bond lengths. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.39 Å. In the fourth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.38 Å. In the fifth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.38 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OYbCe3 tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to one Yb and three Ce atoms to form OYbCe3 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OYbCe3 tetrahedra. In the third O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourth O site, O is bonded to one Yb and three Ce atoms to form OYbCe3 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OYbCe3 tetrahedra. In the fifth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the sixth O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OYbCe3 tetrahedra. In the seventh O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the eighth O site, O is bonded to one Yb and three Ce atoms to form OYbCe3 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OYbCe3 tetrahedra. In the ninth O site, O is bonded to one Yb and three Ce atoms to form a mixture of edge and corner-sharing OYbCe3 tetrahedra. In the tenth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce9GdO20 by Materials Project

GdCe9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.38 Å) and four longer (2.39 Å) Gd–O bond lengths. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.37 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.36 Å) and four longer (2.37 Å) Ce–O bond lengths. In the fourth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.37 Å. In the fifth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.37 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe3Gd tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to one Gd and three Ce atoms to form OCe3Gd tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the third O site, O is bonded to one Gd and three Ce atoms to form OCe3Gd tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the fourth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fifth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the sixth O site, O is bonded to one Gd and three Ce atoms to form OCe3Gd tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the seventh O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the eighth O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the ninth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the tenth O site, O is bonded to one Gd and three Ce atoms to form a mixture of edge and corner-sharing OCe3Gd tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce9SmO20 by Materials Project

SmCe9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight O atoms. All Sm–O bond lengths are 2.42 Å. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.38 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. In the fourth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. In the fifth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe3Sm tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to one Sm and three Ce atoms to form OCe3Sm tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Sm tetrahedra. In the third O site, O is bonded to one Sm and three Ce atoms to form OCe3Sm tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Sm tetrahedra. In the fourth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fifth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the sixth O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Sm tetrahedra. In the seventh O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the eighth O site, O is bonded to one Sm and three Ce atoms to form OCe3Sm tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Sm tetrahedra. In the ninth O site, O is bonded to one Sm and three Ce atoms to form a mixture of corner and edge-sharing OCe3Sm tetrahedra. In the tenth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce9YO20 by Materials Project

Ce9YO20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. All Ce–O bond lengths are 2.36 Å. In the fourth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. In the fifth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. Y is bonded in a body-centered cubic geometry to eight O atoms. All Y–O bond lengths are 2.38 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe3Y tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to three Ce and one Y atom to form OCe3Y tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Y tetrahedra. In the third O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fourth O site, O is bonded to three Ce and one Y atom to form OCe3Y tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Y tetrahedra. In the fifth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the sixth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the seventh O site, O is bonded to three Ce and one Y atom to form OCe3Y tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Y tetrahedra. In the eighth O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Y tetrahedra. In the ninth O site, O is bonded to three Ce and one Y atom to form a mixture of edge and corner-sharing OCe3Y tetrahedra. In the tenth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗