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DOE OSTI2020

Materials Data on Ce12Sn5Ge3 by Materials Project

Ce12Sn5Ge3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Sn and three equivalent Ge atoms to form a mixture of distorted corner and edge-sharing CeSn2Ge3 trigonal bipyramids. Both Ce–Sn bond lengths are 3.24 Å. There are two shorter (3.44 Å) and one longer (3.59 Å) Ce–Ge bond lengths. In the second Ce site, Ce is bonded in a 4-coordinate geometry to four equivalent Sn and two equivalent Ge atoms. There are two shorter (3.08 Å) and two longer (3.85 Å) Ce–Sn bond lengths. Both Ce–Ge bond lengths are 3.06 Å. In the third Ce site, Ce is bonded in a 6-coordinate geometry to four Sn and two Ge atoms. There are three shorter (3.30 Å) and one longer (3.37 Å) Ce–Sn bond lengths. There are one shorter (3.09 Å) and one longer (3.12 Å) Ce–Ge bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to eight equivalent Ce atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to nine Ce and one Sn atom. The Sn–Sn bond length is 2.98 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight equivalent Ce atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2MgNi2 by Materials Project

Ce2Ni2Mg crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four Ni atoms. There are two shorter (2.97 Å) and two longer (3.00 Å) Mg–Ni bond lengths. In the second Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four Ni atoms. There are a spread of Mg–Ni bond distances ranging from 2.91–3.00 Å. There are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to six Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.80–2.92 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.82–2.90 Å. In the third Ce site, Ce is bonded in a 6-coordinate geometry to six Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.83–2.91 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to six Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.80–2.93 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six Ce, and one Ni atom. The Ni–Ni bond length is 2.80 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six Ce, and one Ni atom. The Ni–Ni bond length is 2.75 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to two Mg, six Ce, and one Ni atom. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to two Mg, six Ce, and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce15Ni32 by Materials Project

Ce15Ni32 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m 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 twelve Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.86–3.06 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.93–2.98 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to twelve equivalent Ni atoms. All Ce–Ni bond lengths are 2.97 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to twelve Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.76–3.38 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to six Ce and six Ni atoms to form a mixture of edge, face, and corner-sharing NiCe6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.55 Å. In the second Ni site, Ni is bonded to six Ce and six Ni atoms to form a mixture of distorted face and corner-sharing NiCe6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the third Ni site, Ni is bonded to six Ce and six Ni atoms to form a mixture of edge, face, and corner-sharing NiCe6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. In the fourth Ni site, Ni is bonded in a 11-coordinate geometry to five Ce and six Ni atoms. There are two shorter (2.52 Å) and one longer (2.57 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4AlCo25 by Materials Project

Ce4Co25Al crystallizes in the orthorhombic Cmmm 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 eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.80–3.18 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.78–3.15 Å. There are eleven inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, nine Co, and one Al atom. There are a spread of Co–Co bond distances ranging from 2.39–3.01 Å. The Co–Al bond length is 2.53 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.45–2.80 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and nine Co atoms. There are six shorter (2.45 Å) and two longer (2.78 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 3-coordinate geometry to three Ce and nine Co atoms. There are four shorter (2.45 Å) and two longer (2.46 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to one Ce, nine Co, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing CoCeAl2Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.50 Å. Both Co–Al bond lengths are 2.71 Å. In the sixth Co site, Co is bonded to four equivalent Ce and eight Co atoms to form CoCe4Co8 cuboctahedra that share corners with sixteen CoCe4Co8 cuboctahedra, edges with ten CoCe2Al2Co8 cuboctahedra, and faces with fourteen CoCeAl2Co9 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.45 Å) Co–Co bond lengths. In the seventh Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, face, and corner-sharing CoCe4Co8 cuboctahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Co–Co bond lengths. In the eighth Co site, Co is bonded to eight Co and four equivalent Al atoms to form distorted CoAl4Co8 cuboctahedra that share corners with twenty-four CoAl4Co8 cuboctahedra, edges with ten CoAl4Co8 cuboctahedra, and faces with fourteen CoCeAl2Co9 cuboctahedra. All Co–Co bond lengths are 2.33 Å. All Co–Al bond lengths are 3.14 Å. In the ninth Co site, Co is bonded to two equivalent Ce, eight Co, and two equivalent Al atoms to form CoCe2Al2Co8 cuboctahedra that share corners with eighteen CoCeAl2Co9 cuboctahedra, edges with ten CoAl4Co8 cuboctahedra, and faces with sixteen CoCeAl2Co9 cuboctahedra. There are one shorter (2.33 Å) and one longer (2.48 Å) Co–Co bond lengths. Both Co–Al bond lengths are 3.05 Å. In the tenth Co site, Co is bonded to four Ce and eight Co atoms to form CoCe4Co8 cuboctahedra that share corners with eighteen CoCeAl2Co9 cuboctahedra, edges with ten CoCe4Co8 cuboctahedra, and faces with ten CoCe4Co8 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.41 Å) Co–Co bond lengths. In the eleventh Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, face, and corner-sharing CoCe4Co8 cuboctahedra. Both Co–Co bond lengths are 2.41 Å. Al is bonded in a 6-coordinate geometry to eighteen Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Elastic and thermodynamic properties of cerium-doped yttrium aluminum garnets

Cerium-doped yttrium aluminum garnets (Y 3-x Ce x Al 5 O 12 , Ce:YAGs) are promising yellow light-emitting components of solid-state white light-emitting diodes. Although there have been numerous studies examining the effects of Ce concentrations on the luminescent properties of Y 3-x Ce x Al 5 O 12 , the impacts of Ce dopant on the elastic and thermodynamic properties are not well understood. In this work, we used resonant ultrasound spectroscopy (RUS) to determine the effects of Ce doping (0.025, 0.1, 1 at. %) on the elastic and thermodynamic properties of Y 3-x Ce x Al 5 O 12 . The elastic moduli calculated via the Voigt–Reuss–Hill (VRH) method demonstrated that low Ce dopant concentrations (≤0.1 at. %) induced negligible effects on the elasticity of the YAG host matrix, while a high Ce concentration (1 at. %) yielded significant softening. RUS spectral analysis and SEM images suggested that the elastic softening originated from microstructural differences induced at higher Ce dopant concentrations. Additionally, we demonstrated an increase in elastic anisotropy at higher Ce concentrations, which further elucidated the correlations between structure and elasticity of Y 3-x Ce x Al 5 O 12 . Debye temperatures ($θ_D$), heat capacities ($C_p$), and thermal conductivities ($\mathit{κ}$) were calculated for Ce:YAGs through the relations of RUS-derived parameters (sound velocities, elastic moduli) and previously determined thermal expansion coefficients. Ce:YAG was found to have a significant reduction in $θ_D$, Cp, and $\mathit{κ}$ at Ce concentrations ≥1 at. %. Lastly, extrapolation of $C_p$ and $\mathit{κ}$ to higher temperatures allowed the modeling of thermal stress experienced by Y 3-x Ce x Al 5 O 12 disks up to 1073.15 K.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Bi5Rh3 by Materials Project

Ce2Rh3Bi5 crystallizes in the orthorhombic Cmc2_1 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 five Rh and eight Bi atoms. There are a spread of Ce–Rh bond distances ranging from 2.84–3.51 Å. There are a spread of Ce–Bi bond distances ranging from 3.31–3.51 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Rh and seven Bi atoms. Both Ce–Rh bond lengths are 3.40 Å. There are a spread of Ce–Bi bond distances ranging from 3.32–3.55 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.83–2.91 Å. In the second Rh site, Rh is bonded in a 1-coordinate geometry to three Ce and six Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.82–3.07 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Ce and five Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.74–2.90 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to four Ce and three Rh atoms. In the second Bi site, Bi is bonded in a 5-coordinate geometry to two equivalent Ce and three equivalent Rh atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to two equivalent Ce and four Rh atoms. In the fourth Bi site, Bi is bonded in a 6-coordinate geometry to two equivalent Ce and four Rh atoms. In the fifth Bi site, Bi is bonded in a 12-coordinate geometry to five Ce and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce10Te19 by Materials Project

Ce10Te19 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Ce+3.20+ sites. In the first Ce+3.20+ site, Ce+3.20+ is bonded in a 9-coordinate geometry to nine Te+1.68- atoms. There are a spread of Ce–Te bond distances ranging from 3.27–3.40 Å. In the second Ce+3.20+ site, Ce+3.20+ is bonded in a 9-coordinate geometry to nine Te+1.68- atoms. There are a spread of Ce–Te bond distances ranging from 3.27–3.41 Å. In the third Ce+3.20+ site, Ce+3.20+ is bonded in a 8-coordinate geometry to eight Te+1.68- atoms. There are a spread of Ce–Te bond distances ranging from 3.25–3.31 Å. There are six inequivalent Te+1.68- sites. In the first Te+1.68- site, Te+1.68- is bonded to five Ce+3.20+ atoms to form a mixture of distorted corner and edge-sharing TeCe5 trigonal bipyramids. In the second Te+1.68- site, Te+1.68- is bonded to five Ce+3.20+ atoms to form a mixture of distorted corner and edge-sharing TeCe5 trigonal bipyramids. In the third Te+1.68- site, Te+1.68- is bonded to five Ce+3.20+ atoms to form a mixture of distorted corner and edge-sharing TeCe5 trigonal bipyramids. In the fourth Te+1.68- site, Te+1.68- is bonded in a 4-coordinate geometry to four Ce+3.20+ atoms. In the fifth Te+1.68- site, Te+1.68- is bonded in a 12-coordinate geometry to four equivalent Ce+3.20+ atoms. In the sixth Te+1.68- site, Te+1.68- is bonded in a 4-coordinate geometry to four Ce+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce10S19 by Materials Project

Ce10S19 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Ce+3.80+ sites. In the first Ce+3.80+ site, Ce+3.80+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ce–S bond distances ranging from 2.87–2.98 Å. In the second Ce+3.80+ site, Ce+3.80+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ce–S bond distances ranging from 2.88–3.14 Å. In the third Ce+3.80+ site, Ce+3.80+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.09 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Ce+3.80+ atoms. In the second S2- site, S2- is bonded to five Ce+3.80+ atoms to form a mixture of distorted edge and corner-sharing SCe5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Ce+3.80+ atoms to form a mixture of distorted edge and corner-sharing SCe5 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Ce+3.80+ and one S2- atom. The S–S bond length is 2.18 Å. In the fifth S2- site, S2- is bonded to five Ce+3.80+ atoms to form a mixture of distorted edge and corner-sharing SCe5 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ce+3.80+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce10Se19 by Materials Project

Ce10Se19 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Ce+3.80+ sites. In the first Ce+3.80+ site, Ce+3.80+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.04–3.13 Å. In the second Ce+3.80+ site, Ce+3.80+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.01–3.09 Å. In the third Ce+3.80+ site, Ce+3.80+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.04–3.18 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Ce+3.80+ atoms to form a mixture of distorted edge and corner-sharing SeCe5 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Ce+3.80+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce+3.80+ atoms. In the fourth Se2- site, Se2- is bonded to five Ce+3.80+ atoms to form a mixture of distorted edge and corner-sharing SeCe5 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce+3.80+ atoms. In the sixth Se2- site, Se2- is bonded to five Ce+3.80+ atoms to form a mixture of distorted edge and corner-sharing SeCe5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4GeS3 by Materials Project

Ce4GeS3 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Ge and four S atoms to form a mixture of corner and edge-sharing CeGe2S4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ce–Ge bond lengths are 2.89 Å. All Ce–S bond lengths are 2.89 Å. In the second Ce site, Ce is bonded to one Ge and five S atoms to form CeGeS5 octahedra that share corners with six equivalent CeGeS5 octahedra and edges with twelve CeGe2S4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Ce–Ge bond length is 2.95 Å. There are one shorter (2.83 Å) and four longer (2.89 Å) Ce–S bond lengths. In the third Ce site, Ce is bonded to two equivalent Ge and four S atoms to form CeGe2S4 octahedra that share corners with six CeGe2S4 octahedra and edges with twelve CeGeS5 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ce–Ge bond lengths are 2.89 Å. All Ce–S bond lengths are 2.89 Å. Ge is bonded to six Ce atoms to form GeCe6 octahedra that share corners with two equivalent SCe6 octahedra, corners with four equivalent GeCe6 octahedra, and edges with twelve SCe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent S sites. In the first S site, S is bonded to six Ce atoms to form SCe6 octahedra that share corners with two equivalent GeCe6 octahedra, corners with four equivalent SCe6 octahedra, edges with four equivalent GeCe6 octahedra, and edges with eight equivalent SCe6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S site, S is bonded to six Ce atoms to form SCe6 octahedra that share corners with six equivalent SCe6 octahedra, edges with four equivalent GeCe6 octahedra, and edges with eight SCe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSiPd by Materials Project

CePdSi 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 7-coordinate geometry to one Ce, seven Pd, and five Si atoms. The Ce–Ce bond length is 3.40 Å. There are a spread of Ce–Pd bond distances ranging from 2.98–3.44 Å. There are a spread of Ce–Si bond distances ranging from 3.06–3.40 Å. In the second Ce site, Ce is bonded to five Pd and seven Si atoms to form a mixture of distorted edge and face-sharing CeSi7Pd5 cuboctahedra. There are a spread of Ce–Pd bond distances ranging from 3.04–3.40 Å. There are a spread of Ce–Si bond distances ranging from 3.11–3.26 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to six Ce and three equivalent Si atoms. There are a spread of Pd–Si bond distances ranging from 2.44–2.60 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.45–2.52 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to six Ce, two equivalent Pd, and one Si atom. The Si–Si bond length is 2.33 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to six Ce and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg2 by Materials Project

CeMg2 is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two CeCe6Mg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.14 Å) and six longer (3.23 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with eighteen MgCe3Mg9 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with six equivalent CeCe6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.14 Å. All Mg–Ce bond lengths are 3.44 Å. In the third Mg site, Mg is bonded to six equivalent Mg and six Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with eighteen MgCe3Mg9 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve CeCe6Mg6 cuboctahedra, faces with eight MgCe3Mg9 cuboctahedra, and faces with twelve CeCe6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.14 Å. All Mg–Ce bond lengths are 3.47 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to six Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve MgCe3Mg9 cuboctahedra, faces with seven CeCe6Mg6 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Ce–Ce bond lengths are 3.14 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 six equivalent MgMg12 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve MgCe3Mg9 cuboctahedra, faces with seven CeCe6Mg6 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Ce–Mg bond lengths are 3.44 Å. All Ce–Ce bond lengths are 3.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3CoGe2 by Materials Project

Ce3CoGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to one Co and five Ge atoms. The Ce–Co bond length is 2.91 Å. There are a spread of Ce–Ge bond distances ranging from 2.98–3.28 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Co and five Ge atoms. Both Ce–Co bond lengths are 2.81 Å. There are a spread of Ce–Ge bond distances ranging from 3.00–3.48 Å. In the third Ce site, Ce is bonded in a 8-coordinate geometry to three equivalent Co and five Ge atoms. There are two shorter (2.98 Å) and one longer (3.04 Å) Ce–Co bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.00–3.07 Å. Co is bonded in a 9-coordinate geometry to six Ce and three Ge atoms. There are one shorter (2.51 Å) and two longer (2.54 Å) Co–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Ce and two equivalent Co atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Ce and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Sb4Ir3 by Materials Project

Ce2Ir3Sb4 crystallizes in the orthorhombic Pnma 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 eight Ir and nine Sb atoms. There are a spread of Ce–Ir bond distances ranging from 3.15–3.71 Å. There are a spread of Ce–Sb bond distances ranging from 3.34–3.83 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six Ir and nine Sb atoms. There are a spread of Ce–Ir bond distances ranging from 3.25–3.61 Å. There are a spread of Ce–Sb bond distances ranging from 3.23–3.82 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 7-coordinate geometry to five Ce and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.64–2.71 Å. In the second Ir site, Ir is bonded in a 10-coordinate geometry to four Ce, two equivalent Ir, and four Sb atoms. Both Ir–Ir bond lengths are 3.01 Å. There are a spread of Ir–Sb bond distances ranging from 2.62–2.67 Å. In the third Ir site, Ir is bonded in a 5-coordinate geometry to five Ce and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.57–2.67 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 3-coordinate geometry to five Ce and three Ir atoms. In the second Sb site, Sb is bonded in a 6-coordinate geometry to four Ce and three Ir atoms. In the third Sb site, Sb is bonded in a 6-coordinate geometry to five Ce and four Ir atoms. In the fourth Sb site, Sb is bonded in a 8-coordinate geometry to four Ce and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Ni3Bi8 by Materials Project

Ce4Ni3Bi8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 11-coordinate geometry to two equivalent Ni and nine Bi atoms. Both Ce–Ni bond lengths are 3.12 Å. There are a spread of Ce–Bi bond distances ranging from 3.33–3.52 Å. In the second Ce site, Ce is bonded to four Ni and eight Bi atoms to form a mixture of distorted edge, corner, and face-sharing CeNi4Bi8 cuboctahedra. All Ce–Ni bond lengths are 3.15 Å. There are a spread of Ce–Bi bond distances ranging from 3.32–3.51 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.71 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.67 Å. In the third Ni site, Ni is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.71 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four Ce and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.24 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four Ce and four equivalent Bi atoms. In the third Bi site, Bi is bonded in a 7-coordinate geometry to five equivalent Ce and two equivalent Ni atoms. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to four equivalent Ce and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce33Fe13(B9C17)2 by Materials Project

Ce33Fe13(B9C17)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded to five C atoms to form distorted CeC5 trigonal bipyramids that share corners with seven equivalent CeC5 trigonal bipyramids, an edgeedge with one CeC6 octahedra, and edges with four equivalent CeC5 trigonal bipyramids. There are a spread of Ce–C bond distances ranging from 2.55–2.74 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to four C atoms. All Ce–C bond lengths are 2.51 Å. In the third Ce site, Ce is bonded to six C atoms to form edge-sharing CeC6 octahedra. There are two shorter (2.47 Å) and four longer (2.57 Å) Ce–C bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to one Fe, two equivalent B, and one C atom. The Fe–Fe bond length is 2.55 Å. Both Fe–B bond lengths are 2.20 Å. The Fe–C bond length is 1.94 Å. In the second Fe site, Fe is bonded to twelve equivalent Fe atoms to form FeFe12 cuboctahedra that share corners with twelve equivalent CCe4FeB octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to four equivalent Fe and one C atom. The B–C bond length is 1.54 Å. In the second B site, B is bonded in a linear geometry to two C atoms. There is one shorter (1.47 Å) and one longer (1.49 Å) B–C bond length. There are five inequivalent C sites. In the first C site, C is bonded to four equivalent Ce, one Fe, and one B atom to form distorted CCe4FeB octahedra that share a cornercorner with one FeFe12 cuboctahedra, corners with nine CCe4FeB octahedra, and edges with four CCe5B octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the second C site, C is bonded to five Ce and one B atom to form distorted CCe5B octahedra that share corners with twelve CCe4FeB octahedra and edges with four CCe5B octahedra. The corner-sharing octahedra tilt angles range from 0–72°. In the third C site, C is bonded to five Ce and one B atom to form distorted CCe5B octahedra that share corners with twelve CCe4FeB octahedra and edges with four CCe5B octahedra. The corner-sharing octahedra tilt angles range from 0–72°. There are one shorter (2.57 Å) and two longer (2.74 Å) C–Ce bond lengths. The C–B bond length is 1.49 Å. In the fourth C site, C is bonded to six equivalent Ce atoms to form CCe6 octahedra that share corners with twelve CCe5B octahedra and edges with six equivalent CCe4FeB octahedra. The corner-sharing octahedra tilt angles range from 12–72°. In the fifth C site, C is bonded to five Ce and one B atom to form distorted CCe5B octahedra that share corners with five CCe5B octahedra and edges with eight CCe4FeB octahedra. The corner-sharing octahedra tilt angles range from 0–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Al11Pd3 by Materials Project

Ce2Pd3Al11 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of Ce–Al bond distances ranging from 3.25–3.54 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to four equivalent Pd and twelve Al atoms. All Ce–Pd bond lengths are 3.30 Å. There are four shorter (3.22 Å) and eight longer (3.49 Å) Ce–Al bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.54 Å) and four longer (2.62 Å) Pd–Al bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.55 Å) and four longer (2.57 Å) Pd–Al bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Ce and five Al atoms. There are one shorter (2.47 Å) and four longer (2.56 Å) Pd–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Ce and four Pd atoms to form a mixture of corner, edge, and face-sharing AlCe2Pd4 tetrahedra. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Ce, two equivalent Pd, and two equivalent Al atoms. Both Al–Al bond lengths are 2.64 Å. In the third Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Ce, two equivalent Pd, and two equivalent Al atoms. Both Al–Al bond lengths are 2.65 Å. In the fourth Al site, Al is bonded in a distorted water-like geometry to two equivalent Ce and two equivalent Pd atoms. In the fifth Al site, Al is bonded in a 9-coordinate geometry to four equivalent Ce and five Al atoms. The Al–Al bond length is 2.47 Å. In the sixth Al site, Al is bonded in a 9-coordinate geometry to four equivalent Ce and five Al atoms. In the seventh Al site, Al is bonded in a distorted single-bond geometry to four equivalent Ce and one Pd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeGa8Pd3 by Materials Project

CePd3Ga8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six Pd and fourteen Ga atoms. There are four shorter (3.19 Å) and two longer (3.47 Å) Ce–Pd bond lengths. There are a spread of Ce–Ga bond distances ranging from 3.14–3.63 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent Ce and six Ga atoms. There are three shorter (2.59 Å) and three longer (2.68 Å) Pd–Ga bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Ce and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.62–2.71 Å. In the third Pd site, Pd is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.81 Å) and six longer (2.87 Å) Pd–Ga bond lengths. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, three Pd, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.74 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Ce, three Pd, and six Ga atoms. The Ga–Ce bond length is 3.14 Å. There are two shorter (2.71 Å) and one longer (2.87 Å) Ga–Pd bond lengths. There are a spread of Ga–Ga bond distances ranging from 2.74–2.87 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Ce, three Pd, and six Ga atoms. The Ga–Ce bond length is 3.14 Å. There are two shorter (2.71 Å) and one longer (2.87 Å) Ga–Pd bond lengths. There are two shorter (2.76 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to one Ce, three Pd, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.87 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to one Ce, three Pd, and six Ga atoms. Both Ga–Pd bond lengths are 2.71 Å. There are a spread of Ga–Ga bond distances ranging from 2.74–2.87 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to one Ce, three Pd, and six Ga atoms. The Ga–Ce bond length is 3.14 Å. There are two shorter (2.76 Å) and one longer (2.87 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Ce, three Pd, and one Ga atom. In the eighth Ga site, Ga is bonded in a 3-coordinate geometry to one Ce, three Pd, and four Ga atoms.

36 MATERIALS SCIENCE↗