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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Modulation of crystal growth and structure within cerium-based metal–organic frameworks

The intriguing catalytic properties of cerium-based materials have motivated the development of Ce-based metal–organic frameworks (MOFs). However, the controlled crystallization of Ce MOFs remains nascent due to complications with the high reduction potential of Ce 4+ species. Modulators offer a route in other well-studied coordination networks to slow down crystallization processes to allow for corrective, uniform crystal growth. Herein, we report an investigation of modulator identity and concentration on the synthesis of a Ce-UiO-type MOF with 2,6-naphthalenedicarboxylic acid (NDC) as a linker. At low concentrations using both benzoic acid and trifluoroacetic acid, we observed a mononuclear Ce 3+ MOF (NU-350) through single-crystal X-ray diffraction studies. Higher modulator concentrations yielded pure-phase Ce-UiO-NDC, with uniform particle sizes observed with utilizing benzoic acid as a modulator. Moreover, we demonstrated the transferability of this synthesis through the pure-phase synthesis of Ce-UiO-66 with benzoic acid as a modulator. High-resolution transmission electron microscopy showed a single crystalline domain within Ce-UiO-NDC.

36 MATERIALS SCIENCE↗
DOE OSTI2021

On the effect of metal loading on the reducibility and redox chemistry of ceria supported Pd catalysts

The effect of Pd loading on the redox characteristics of a ceria support was examined using in situ Pd K-edge XAS, Ce L 3 -edge XAS and in situ X-ray diffraction techniques. Analysis of the data obtained from these techniques indicates that the onset temperature for the partial reduction of Ce(IV) to Ce(III), by exposure to H 2 , varies inversely with the loading of Pd. Whilst the onset and completion temperatures of the reduction of Ce(IV) to Ce(III) are different, both samples yield the same maximal fraction of Ce(III) formation independent of Pd loading. Furthermore, the partial reduction of Ce is found to be concurrent with the reduction of PdO and demonstrated that the presence of metallic Pd is necessary for the reduction of the CeO 2 support. Upon passivation by room temperature oxidation, a full oxidation of the reduced ceria support was observed. However, only a mild surface oxidation of Pd was identified. The mild passivation of the Pd is found to lead to a highly reactive sample upon a second reduction by H 2 . The onset of the reduction of Pd and Ce has been demonstrated to be independent of the Pd loading after a mild passivation with both samples exhibiting near room temperature reduction in the presence of H 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

νBDX: a Coherent Elastic Neutrino Nucleus Scattering (CEνNS) experiment at Jefferson Lab

Particle physics is an ever-changing field seeking to explain phenomena that lie at the limits of our current knowledge. Among discovered and hypothesized interactions, Coherent Elastic Neutrino-Nucleus Scattering (CE?NS) stands out as a fascinating and elusive phenomenon, offering a unique window into the nature of neutrinos and their interactions with matter. CE?NS, a process predicted by the Standard Model, represents one of the subtle ways in which neutrinos can interact with atomic nuclei. Unlike other neutrinonucleus interactions, CE?NS occurs coherently, meaning that the entire nucleus collectively responds to the neutrino-mediated weak force, resulting in small energy transfers to the nucleus as a whole. The extremely rare nature of CE?NS events presents a formidable challenge to experimenters seeking to detect and study these interactions. Recent advances in detector technologies and the implementation of large-scale experiments, such as coherent neutrino scattering experiments at research facilities around the world, have opened up new avenues for exploring this elusive phenomenon. These experiments aim not only to observe CE?NS directly but also to extract valuable information on neutrino properties, nuclear structure, and potential deviations from the Standard Model. This thesis aims to study the feasibility of an experiment to study CE?NS at The Thomas Jefferson National Accelerator Facility, Newport News, VA, USA. This would be an experiment that exploits the production of neutrinos by an electron beam dumped on a thick target (the beam dump). The large quantity of neutrinos produced and their energy profile are well suited to the purpose of studying the CE?NS. In my thesis, I will start from previous studies on CE?NS and from theoretical considerations regarding the process, then quantify the expected events for a hypothetical experiment and possible backgrounds through simulations aimed at optimizing the geometry of the future detector. I will also show some tests on selected detector components that will be part of a first prototype.

Grazzi, Stefano↗
DOE OSTI2020

Materials Data on CeAl4Co by Materials Project

CeCoAl4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to one Co and twelve Al atoms. The Ce–Co bond length is 2.88 Å. There are a spread of Ce–Al bond distances ranging from 3.08–3.25 Å. Co is bonded in a 9-coordinate geometry to one Ce and eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.32–2.60 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ce, two equivalent Co, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.00 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Ce, two equivalent Co, and eight Al atoms. All Al–Al bond lengths are 2.79 Å. In the third Al site, Al is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent Co, and eight Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSi2 by Materials Project

CeSi2 is hexagonal omega structure-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ce is bonded to twelve Si atoms to form a mixture of face and edge-sharing CeSi12 cuboctahedra. There are four shorter (3.12 Å) and eight longer (3.13 Å) Ce–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce and three Si atoms. All Si–Si bond lengths are 2.36 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Si atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce and three Si atoms. All Si–Si bond lengths are 2.36 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce and three Si atoms. There are two shorter (3.12 Å) and four longer (3.13 Å) Si–Ce bond lengths. Both Si–Si bond lengths are 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAl by Materials Project

CeAl crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to two equivalent Ce and eight Al atoms. Both Ce–Ce bond lengths are 3.10 Å. There are a spread of Ce–Al bond distances ranging from 3.10–3.45 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to eight equivalent Ce and two equivalent Al atoms. Both Al–Al bond lengths are 2.79 Å. In the second Al site, Al is bonded to eight equivalent Ce and four Al atoms to form a mixture of face, edge, and corner-sharing AlCe8Al4 cuboctahedra. Both Al–Al bond lengths are 2.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCu6 by Materials Project

CeCu6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 7-coordinate geometry to nineteen Cu atoms. There are a spread of Ce–Cu bond distances ranging from 2.87–3.36 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.44–3.00 Å. In the second Cu site, Cu is bonded to three equivalent Ce and nine Cu atoms to form a mixture of edge, face, and corner-sharing CuCe3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.68 Å. In the third Cu site, Cu is bonded in a 2-coordinate geometry to four equivalent Ce and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–3.06 Å. In the fourth Cu site, Cu is bonded to three equivalent Ce and nine Cu atoms to form a mixture of edge, face, and corner-sharing CuCe3Cu9 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.63 Å) Cu–Cu bond lengths. In the fifth Cu site, Cu is bonded in a 3-coordinate geometry to three equivalent Ce and eight Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAl4Ni by Materials Project

CeNiAl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 9-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Ce–Ni bond lengths are 3.23 Å. There are a spread of Ce–Al bond distances ranging from 2.99–3.35 Å. Ni is bonded in a 7-coordinate geometry to two equivalent Ce and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.32–2.50 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four equivalent Ce and six Al atoms. There are four shorter (2.90 Å) and two longer (2.97 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 1-coordinate geometry to three equivalent Ce, one Ni, and four equivalent Al atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ce, three equivalent Ni, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeIn7Pt2 by Materials Project

CePt2In7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ce is bonded to twelve In atoms to form a mixture of face and corner-sharing CeIn12 cuboctahedra. There are a spread of Ce–In bond distances ranging from 3.24–3.41 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a body-centered cubic geometry to eight In atoms. There are a spread of Pt–In bond distances ranging from 2.80–2.86 Å. In the second Pt site, Pt is bonded in a body-centered cubic geometry to eight In atoms. There are a spread of Pt–In bond distances ranging from 2.80–2.87 Å. There are seven inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to two equivalent Ce and two equivalent Pt atoms. In the second In site, In is bonded in a 2-coordinate geometry to two equivalent Ce and two equivalent Pt atoms. In the third In site, In is bonded in a 2-coordinate geometry to two equivalent Ce and two equivalent Pt atoms. In the fourth In site, In is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ce atoms. In the fifth In site, In is bonded to four Pt atoms to form a mixture of edge and corner-sharing InPt4 tetrahedra. In the sixth In site, In is bonded in a 2-coordinate geometry to two equivalent Ce and two equivalent Pt atoms. In the seventh In site, In is bonded to four Pt atoms to form a mixture of edge and corner-sharing InPt4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeIn4Pd by Materials Project

CePdIn4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to two equivalent Pd and thirteen In atoms. Both Ce–Pd bond lengths are 3.55 Å. There are a spread of Ce–In bond distances ranging from 3.18–3.77 Å. Pd is bonded in a 7-coordinate geometry to two equivalent Ce and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.68–2.84 Å. There are three inequivalent In sites. In the first In site, In is bonded in a distorted q6 geometry to four equivalent Ce and six In atoms. There are two shorter (3.15 Å) and four longer (3.17 Å) In–In bond lengths. In the second In site, In is bonded in a 3-coordinate geometry to three equivalent Ce, three equivalent Pd, and one In atom. In the third In site, In is bonded in a distorted linear geometry to three equivalent Ce, one Pd, and four equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Mn(Al3Cu)8 by Materials Project

Ce3Mn(CuAl3)8 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Ce–Cu bond lengths are 3.45 Å. There are eight shorter (3.16 Å) and four longer (3.24 Å) Ce–Al bond lengths. Mn is bonded in a cuboctahedral geometry to twelve Al atoms. All Mn–Al bond lengths are 2.73 Å. Cu is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Al atoms. All Cu–Al bond lengths are 2.53 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two equivalent Ce, two equivalent Cu, and six Al atoms. There are four shorter (2.73 Å) and two longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to one Ce, one Mn, and eight Al atoms. All Al–Al bond lengths are 2.73 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to one Ce, one Mn, and eight Al atoms. All Al–Al bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAl8O16 by Materials Project

CeAl8O16 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ce is bonded to twelve O atoms to form CeO12 cuboctahedra that share corners with four equivalent CeO12 cuboctahedra, faces with four equivalent CeO12 cuboctahedra, and faces with eight AlO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.49–2.57 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a square co-planar geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.73–1.84 Å. In the second Al site, Al is bonded in a linear geometry to two O atoms. There is one shorter (1.61 Å) and one longer (1.63 Å) Al–O bond length. In the third Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with five AlO6 octahedra and faces with four equivalent CeO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the fourth Al site, Al is bonded in a linear geometry to two O atoms. There is one shorter (1.62 Å) and one longer (1.63 Å) Al–O bond length. In the fifth Al site, Al is bonded in a square co-planar geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.75–1.84 Å. In the sixth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with five AlO6 octahedra and faces with four equivalent CeO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the seventh Al site, Al is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.76 Å) and two longer (1.80 Å) Al–O bond length. In the eighth Al site, Al is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.76 Å) and two longer (1.80 Å) Al–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded in a linear geometry to two Al atoms. In the second O site, O is bonded to four equivalent Ce and two Al atoms to form a mixture of edge and corner-sharing OCe4Al2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O site, O is bonded in a linear geometry to two Al atoms. In the fourth O site, O is bonded in a linear geometry to two Al atoms. In the fifth O site, O is bonded in a linear geometry to two Al atoms. In the sixth O site, O is bonded in a linear geometry to two Al atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to two equivalent Ce and two equivalent Al atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to two equivalent Ce and two equivalent Al atoms. In the ninth O site, O is bonded in a linear geometry to two equivalent Al atoms. In the tenth O site, O is bonded in a linear geometry to two equivalent Al atoms. In the eleventh O site, O is bonded in a linear geometry to two equivalent Al atoms. In the twelfth O site, O is bonded in a linear geometry to two equivalent Al atoms. In the thirteenth O site, O is bonded in a linear geometry to two Al atoms. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ce and two equivalent Al atoms. In the fifteenth O site, O is bonded in a linear geometry to two Al atoms. In the sixteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ce and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Ce7YHO24 by Materials Project

Ba8Ce7YHO24 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to one H1+ and six O2- atoms. The Ba–H bond length is 2.50 Å. There are a spread of Ba–O bond distances ranging from 2.64–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.42 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.38 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Ba–H bond length is 2.52 Å. There are a spread of Ba–O bond distances ranging from 2.66–3.23 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.40 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.93 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.95 Å. There are seven inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share a cornercorner with one YO6 octahedra and corners with five CeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Ce–O bond distances ranging from 2.20–2.31 Å. In the second Ce4+ site, Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–28°. There are a spread of Ce–O bond distances ranging from 2.23–2.30 Å. In the third Ce4+ site, Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share a cornercorner with one YO6 octahedra and corners with five CeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–41°. There are a spread of Ce–O bond distances ranging from 2.16–2.42 Å. In the fourth Ce4+ site, Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–30°. There are a spread of Ce–O bond distances ranging from 2.23–2.31 Å. In the fifth Ce4+ site, Ce4+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with two CeO6 octahedra and corners with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 14–37°. There are a spread of Ce–O bond distances ranging from 2.24–2.33 Å. In the sixth Ce4+ site, Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Ce–O bond distances ranging from 2.25–2.29 Å. In the seventh Ce4+ site, Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–41°. There are a spread of Ce–O bond distances ranging from 2.19–2.43 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six CeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–37°. There are a spread of Y–O bond distances ranging from 2.27–2.33 Å. H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 1.02 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Ce4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ce4+, and one Y3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ce4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ce4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ce4+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ce4+, and one Y3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Ce4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Ce4+, and one Y3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and two Ce4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Ce4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ce4+ atoms. In the twelfth O2- site, O2- is bonded to two Ba2+ and two Ce4+ atoms to form distorted edge-sharing OBa2Ce2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ce4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ce4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ce4+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ce4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and two Ce4+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Ce4+, and one Y3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ce4+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ce4+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ce4+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ce4+, and one Y3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and two Ce4+ atoms. In the twenty-fourth O2- site, O2- is bonded to two Ba2+, one Ce4+, and one Y3+ atom to form distorted edge-sharing OBa2CeY trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMo12(NO27)2 by Materials Project

Ce(Mo2O7)6N2(O2)6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of six ammonia molecules, eighteen oxygen molecules, and three Ce(Mo2O7)6 clusters. In each Ce(Mo2O7)6 cluster, Ce is bonded in a cuboctahedral geometry to twelve O atoms. There are six shorter (2.53 Å) and six longer (2.55 Å) Ce–O bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.34 Å. In the second Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.40 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Mo atoms. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ce and three Mo atoms. In the sixth O site, O is bonded in a single-bond geometry to one Mo atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ce and three Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeGa2Ni by Materials Project

CeNiGa2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to four equivalent Ni and ten Ga atoms. All Ce–Ni bond lengths are 3.16 Å. There are a spread of Ce–Ga bond distances ranging from 3.17–3.31 Å. Ni is bonded in a 10-coordinate geometry to four equivalent Ce, one Ni, and five Ga atoms. The Ni–Ni bond length is 2.54 Å. There are a spread of Ni–Ga bond distances ranging from 2.37–2.44 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to six equivalent Ce, one Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.51 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ce, four equivalent Ni, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.93 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ce, four equivalent Ni, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCu2SiGe by Materials Project

CeCu2(Si0.5Ge0.5)2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight equivalent Cu, four equivalent Ge, and four equivalent Si atoms. There are four shorter (3.19 Å) and four longer (3.29 Å) Ce–Cu bond lengths. All Ce–Ge bond lengths are 3.16 Å. All Ce–Si bond lengths are 3.17 Å. Cu is bonded in a 12-coordinate geometry to four equivalent Ce, four equivalent Cu, two equivalent Ge, and two equivalent Si atoms. All Cu–Cu bond lengths are 2.92 Å. Both Cu–Ge bond lengths are 2.47 Å. Both Cu–Si bond lengths are 2.39 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ce, four equivalent Cu, and one Si atom. The Ge–Si bond length is 2.43 Å. Si is bonded in a 1-coordinate geometry to four equivalent Ce, four equivalent Cu, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeIn2Pd3 by Materials Project

CePd3In2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to nine Pd and one In atom. There are a spread of Ce–Pd bond distances ranging from 2.94–3.47 Å. The Ce–In bond length is 3.28 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to three equivalent Ce, two equivalent Pd, and five In atoms. Both Pd–Pd bond lengths are 2.88 Å. There are a spread of Pd–In bond distances ranging from 2.75–3.01 Å. In the second Pd site, Pd is bonded in a 11-coordinate geometry to three equivalent Ce, four Pd, and four In atoms. There are one shorter (2.84 Å) and one longer (3.07 Å) Pd–Pd bond lengths. There are a spread of Pd–In bond distances ranging from 2.76–3.06 Å. In the third Pd site, Pd is bonded in a 8-coordinate geometry to three equivalent Ce, two equivalent Pd, and four In atoms. There are a spread of Pd–In bond distances ranging from 2.75–2.82 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to six Pd atoms. In the second In site, In is bonded in a 8-coordinate geometry to one Ce and seven Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMo12(NO27)2 by Materials Project

Ce(Mo2O7)6N2(O2)6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of six ammonia molecules, eighteen water water molecules, and three Ce(Mo2O7)6 clusters. In each Ce(Mo2O7)6 cluster, Ce is bonded in a cuboctahedral geometry to twelve O atoms. There are six shorter (2.50 Å) and six longer (2.57 Å) Ce–O bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.31 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.40 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Mo atoms. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ce and three Mo atoms. In the sixth O site, O is bonded in a single-bond geometry to one Mo atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ce and three Mo atoms.

36 MATERIALS SCIENCE↗