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DOE OSTI2020

Materials Data on K3NaCe(CO5)3 by Materials Project

K3NaCe(CO5)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.67–3.27 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.73–3.20 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.25 Å. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.60 Å. Ce is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.56 Å. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded to one Na, two equivalent Ce, and one O atom to form distorted edge-sharing ONaCe2O tetrahedra. The O–O bond length is 1.40 Å. In the second O site, O is bonded in a 5-coordinate geometry to one K, one Na, two equivalent Ce, and one O atom. In the third O site, O is bonded in a 1-coordinate geometry to two K, one Ce, and one C atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two K, one Ce, and one C atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Na, and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one K, one Ce, and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent K, one Ce, and one C atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one K, one Na, one Ce, and one C atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two K, one Na, and one C atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to three K atoms. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to two K and one O atom. The O–O bond length is 1.24 Å. In the fourteenth O site, O is bonded in a T-shaped geometry to three K atoms. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to two K and one Na atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ce3Ge5 by Materials Project

Ce3Ge5 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.02–3.53 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.04–3.54 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Ce and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.65 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ce and three Ge atoms. There are one shorter (2.63 Å) and one longer (2.67 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 4-coordinate geometry to six Ce and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Structures and Free Energies of Cerium Ions in Acidic Electrolytes

The Ce 3+ /Ce 4+ redox potential changes with the electrolyte, which could be due to unequal anion complexation free energies between Ce 3+ and Ce 4+ or a change in the solvent electrostatic screening. Ce complexation with anions and solvent screening also affect the solubility of Ce and charge transfer kinetics for electrochemical reactions involving waste remediation and energy storage. Here, we report the structures and free energies of cerium complexes n seven acidic electrolytes based on Extended X-ray Absorption Fine Structure, LTV vis, and Density Functional Theory calculations. Ce 3+ coordinates with nine water molecules as [Ce(H 2 O) 9 ] 3+ in all studied electrolytes. However, Ce 4+ complexes with anions in all electrolytes except HClO 4 . Thus, our results suggest that Ce 4+ anion complexation leads to the large shifts in standard redox potential. Long range screening effects are smaller than the anion complexation energies but could be responsible for changes in the Ce solubility with acid.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Synthesis and Characterization of a Bridging Cerium(IV) Nitride Complex

Complexes featuring lanthanide–ligand multiple bonds are rare and highly reactive. They are important synthetic targets to understand 4f/5d-bonding in comparison to d-block and actinide congeners. Herein, the isolation and characterization of a bridging cerium(IV)-nitride complex: [(TriNOx)Ce(Li 2 μ-N)Ce(TriNOx)][BAr F 4 ] is reported, the first example of a molecular cerium-nitride. The compound was isolated by deprotonating a monometallic cerium(IV)-ammonia complex: [Ce IV (NH 3 )(TriNOx)][BAr F 4 ]. The average Ce=N bond length of [(TriNOx)Ce(Li 2 μ-N)Ce(TriNOx)][BAr F 4 ] was 2.117(3) Å. Vibrational studies of the 15 N-isotopomer exhibited a shift of the Ce=N=Ce asymmetric stretch from ν = 644 cm –1 to 640 cm –1 , and X-ray spectroscopic studies confirm the +4 oxidation state of cerium. Furthermore, computational analyses showed strong involvement of the cerium 4f shell in bonding with overall 16% and 11% cerium weight in the σ- and π-bonds of the Ce=N=Ce fragment, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

The comparison between effects of Taichi and conventional exercise on functional mobility and balance in healthy older adults: a systematic literature review and meta-analysis

Background Taichi is beneficial for functional mobility and balance in older adults. However, such benefits of Taichi when comparing to conventional exercise (CE) are not well understood due to large variance in study protocols and observations. Methods We reviewed publications in five databases. Eligible studies that examined the effects of Taichi on the outcomes of functional mobility and balance in healthy older adults as compared to CE were included. Subgroup analyses compared the effects of different types of CE (e.g., single and multiple-type exercise) and different intervention designs (e.g., Taichi types) on those outcomes (Registration number: CRD42022331956). Results Twelve studies consisting of 2,901 participants were included. Generally, compared to CE, Taichi induced greater improvements in the performance of Timed-Up-and-Go (SMD = −0.18, [−0.33 to −0.03], p = 0.040, I 2 = 59.57%), 50-foot walking (MD = −1.84 s, [−2.62 to −1.07], p < 0.001, I 2 = 0%), one-leg stance with eyes open (MD = 6.00s, [2.97 to 9.02], p < 0.001, I 2 = 83.19%), one-leg stance with eyes closed (MD = 1.65 s, [1.35 to 1.96], p < 0.001, I 2 = 36.2%), and functional reach (SMD = 0.7, [0.32 to 1.08], p < 0.001, I 2 = 86.79%) tests. Subgroup analyses revealed that Taichi with relatively short duration (<20 weeks), low total time (≤24 h), and/or using Yang-style, can induce significantly greater benefits for functional mobility and balance as compared to CE. Uniquely, Taichi only induced significantly greater improvements in Timed-Up-and-Go compared to single- (SMD = −0.40, [−0.55 to −0.24], p < 0.001, I 2 = 6.14%), but not multiple-type exercise. A significant difference between the effects of Taichi was observed on the performance of one-leg stance with eyes open when compared to CE without balance (MD = 3.63 s, [1.02 to 6.24], p = 0.006, I 2 = 74.93%) and CE with balance (MD = 13.90s, [10.32 to 17.48], p < 0.001, I 2 = 6.1%). No other significant difference was shown between the influences of different CE types on the observations. Conclusion Taichi can induce greater improvement in functional mobility and balance in older adults compared to CE in a more efficient fashion, especially compared to single-type CE. Future studies with more rigorous design are needed to confirm the observations here.

Li, Yiting↗

DOE OSTI2021

Critical Literature Review of Quantitative Sustainability Assessment Methods for the Circular Economy

The circular economy (CE) has been proposed to be an operational framework for sustainable development that decouples economic growth from resource consumption. The CE ambition is to maximize the retention of value in products, materials, and resources in the economy over time with the help of CE strategies such as selling a service rather than a product, reusing and repairing products or their components, and recycling. The social, economic, and environmental performances of CE strategies need to be measured against their linear counterparts to avoid strategies that increase circularity but have other unintended externalities. However, there is currently no tool specifically designed to compare circular to linear systems and, thus, various methods from different fields have been applied. This session aims at reviewing, contrasting, and critiquing different methods that have been applied to assess the CE until now, along with an up to date state of the science in this field. Methods from the industrial ecology field have most often been applied to study the CE. However, the transition to CE involves both technological improvements as well as social changes. New business models such as collaborative consumption models (e.g., Uber or Airbnb) are examples of the new patterns of production and consumption of the CE, which may be difficult to analyze from a purely industrial ecology perspective. Methods from complexity science and humanities could therefore complement the industrial ecology perspective to extend the scope of the analysis. Such an approach could also answer a longstanding criticism of the CE which, in contrast with sustainability, solely focuses on the environment and the economy. Moreover, the hybridization of two or more existing methods can yield additional capabilities, which may enable the exploration of additional CE-related research questions. The 90 minutes session will have several presentations and conclude with a moderated, interactive panel discussion on how methods from different fields could be combined to harness their relative strengths.

circular economy↗

DOE OSTI2024

Circular Economy for Photovoltaics in Service of Energy Transition

The challenge of energy transition is immediate and immense; current projections target 75 TW of photovoltaics (PV) capacity by 2050. While any transition to renewable energy technology is preferable to the current fossil-based system, it is ideal to improve the sustainability of PV to minimize negative environmental and social impacts. Circular economy (CE) has been proposed as a method to improve the sustainability of PV, especially for emerging materials like perovskites. CE is a set of actions, principles, and systems which aim to design out waste and keep products and materials in use, to reduce environmental impacts and enable sustainable development. At the most basic level, CE is "reduce, reuse, recycle", the R-actions, in ranked order. CE of a PV technology can be metricized in a variety of ways, such as the Material Circularity Indicator (Smith and Jones, Ellen MacArthur Foundation, 2019) or recycling rates. Unfortunately, standard CE metrics have several shortcomings for measuring renewable energy technologies in the context of deployment for energy transition (Figge 2018, Saidani 2019): 1) Only measure mass flows; 2) De-prioritization of the use phase in favor of mass circularity when scoring; and 3) Tight focus on a single product scale The use phase and energy flows of PV are key to energy transition, and therefore need to be quantified. Additionally, correlating product-scale to system-scale is necessary for quantifying the environmental impacts of energy transition. Life Cycle Assessment (LCA) can address some of these concerns, but also focuses on a single product scale and has trouble capturing the dynamics of system-scale energy transition, such as the interaction of module lifetime with manufacturing demands for energy transition deployment schedules. Therefore, we developed an open-source Python-based system dynamics model to quantify the mass, energy and carbon impacts of CE R-actions for PV technologies in the energy transition; PV in the CE (PV ICE) (Ovaitt & Mirletz 2021). The tool captures supply chains from material extraction through end of life, incorporating 5 circular end of life pathways. PV ICE takes in any evolving bill of materials, module properties and deployment schedule to support researchers and decision makers with data-backed insights. In this work, we quantify and compare proposed CE sustainable PV module designs and lifecycle management strategies, spanning currently commercialized technologies, government and industry technology targets, and several low Technology Readiness Level (TRL) emerging PV technologies, including perovskites. Our analyses capture the projected evolutions of lifetime, efficiency and material circularity of these PV technologies, as well as their material supply chains. Our analyses emphasize the importance of examining a suite of metrics to identify priorities and tradeoffs, and inform design or lifecycle management decisions holistically. Previous analyses have demonstrated the central importance of PV module lifetime to support energy transition while minimizing impacts. High levels of material circularity (>90%) enable minimizing lifecycle wastes, can reduce virgin material demands if paired with improving efficiency, but demonstrate tradeoffs in energy return on investment. In the fervor of new material and technology development, it is important to remember that CE is not the end goal; decarbonization and energy transition are the end goal. CE should be used in service to improve the sustainability of PV, and R-actions evaluated for their usefulness and efficacy to this end.

carbon↗

DOE OSTI2020

Materials Data on CeSi2Ir3 by Materials Project

CeIr3Si2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to two equivalent Ce, twelve Ir, and six equivalent Si atoms. Both Ce–Ce bond lengths are 3.65 Å. There are a spread of Ce–Ir bond distances ranging from 3.15–3.56 Å. There are a spread of Ce–Si bond distances ranging from 3.17–3.36 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to four equivalent Ce and four equivalent Si atoms. All Ir–Si bond lengths are 2.47 Å. In the second Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Si atoms. There are two shorter (2.45 Å) and two longer (2.46 Å) Ir–Si bond lengths. Si is bonded in a 10-coordinate geometry to three equivalent Ce and six Ir atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ce2(SbPd3)3 by Materials Project

Ce2(Pd3Sb)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 9-coordinate geometry to eleven Pd and six Sb atoms. There are a spread of Ce–Pd bond distances ranging from 3.06–3.62 Å. There are a spread of Ce–Sb bond distances ranging from 3.48–3.61 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 5-coordinate geometry to two equivalent Ce, eight Pd, and three Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.83–3.21 Å. There are one shorter (2.70 Å) and two longer (2.85 Å) Pd–Sb bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to two equivalent Ce, seven Pd, and two equivalent Sb atoms. There are one shorter (2.89 Å) and two longer (2.97 Å) Pd–Pd bond lengths. Both Pd–Sb bond lengths are 2.62 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Ce, six Pd, and three Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.84–3.26 Å. There are a spread of Pd–Sb bond distances ranging from 2.66–2.90 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to two equivalent Ce, eight Pd, and two equivalent Sb atoms. Both Pd–Sb bond lengths are 2.64 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to four equivalent Ce and eight Pd atoms to form distorted face-sharing SbCe4Pd8 cuboctahedra. In the second Sb site, Sb is bonded in a 12-coordinate geometry to four equivalent Ce and eight Pd atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ce3Ni2B2N3 by Materials Project

Ce3Ni2B2N3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce+3.67+ sites. In the first Ce+3.67+ site, Ce+3.67+ is bonded to five N3- atoms to form CeN5 square pyramids that share corners with five equivalent CeN5 square pyramids, edges with four equivalent CeN6 octahedra, and edges with four equivalent CeN5 square pyramids. There are four shorter (2.53 Å) and one longer (2.57 Å) Ce–N bond lengths. In the second Ce+3.67+ site, Ce+3.67+ is bonded to six N3- atoms to form CeN6 octahedra that share corners with four equivalent CeN6 octahedra, edges with four equivalent CeN6 octahedra, and edges with eight equivalent CeN5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.41 Å) and four longer (2.53 Å) Ce–N bond lengths. Ni2+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent NCe5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Ni–B bond lengths are 2.14 Å. B3- is bonded in a single-bond geometry to four equivalent Ni2+ and one N3- atom. The B–N bond length is 1.47 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ce+3.67+ and one B3- atom to form distorted NCe5B octahedra that share corners with five equivalent NCe5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight NCe5B octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second N3- site, N3- is bonded to six Ce+3.67+ atoms to form NCe6 octahedra that share corners with four equivalent NCe6 octahedra and edges with twelve NCe5B octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ce7O12 by Materials Project

Ce7O12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ce+3.43+ sites. In the first Ce+3.43+ site, Ce+3.43+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.63 Å. In the second Ce+3.43+ site, Ce+3.43+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Ce–O bond lengths are 2.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ce+3.43+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce+3.43+ atoms to form a mixture of distorted corner and edge-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ce5Si3 by Materials Project

Ce5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Ce–Si bond distances ranging from 3.01–3.11 Å. In the second Ce site, Ce is bonded to six Si atoms to form corner-sharing CeSi6 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. There are four shorter (3.13 Å) and two longer (3.24 Å) Ce–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted q6 geometry to ten Ce atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Si atom. The Si–Si bond length is 2.52 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ce2Al16Pt9 by Materials Project

Ce2Pt9Al16 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to six Pt and ten Al atoms. There are four shorter (3.29 Å) and two longer (3.41 Å) Ce–Pt bond lengths. There are a spread of Ce–Al bond distances ranging from 3.33–3.40 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.53–2.72 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Ce and seven Al atoms. There are a spread of Pt–Al bond distances ranging from 2.49–2.68 Å. In the third Pt site, Pt is bonded in a 10-coordinate geometry to two equivalent Ce and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.55–2.70 Å. In the fourth Pt site, Pt is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.52 Å) and four longer (2.63 Å) Pt–Al bond lengths. There are five inequivalent Al sites. In the first Al site, Al is bonded to one Ce and four Pt atoms to form distorted AlCePt4 tetrahedra that share corners with eleven AlCePt4 tetrahedra, edges with four AlPt4 tetrahedra, and faces with three AlCePt4 tetrahedra. In the second Al site, Al is bonded in a 5-coordinate geometry to one Ce and five Pt atoms. In the third Al site, Al is bonded to two equivalent Ce and four Pt atoms to form distorted AlCe2Pt4 tetrahedra that share corners with nine AlCePt4 tetrahedra, edges with six AlCePt4 tetrahedra, and faces with four AlCe2Pt4 tetrahedra. In the fourth Al site, Al is bonded to two equivalent Ce and four Pt atoms to form distorted AlCe2Pt4 tetrahedra that share corners with sixteen AlCePt4 tetrahedra, edges with three equivalent AlCe2Pt4 tetrahedra, and faces with two equivalent AlCe2Pt4 tetrahedra. In the fifth Al site, Al is bonded to four Pt atoms to form distorted AlPt4 tetrahedra that share corners with ten AlCePt4 tetrahedra and edges with five AlPt4 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ce2Si7Rh15 by Materials Project

Ce2Rh15Si7 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a linear geometry to six Rh atoms. There are two shorter (2.46 Å) and four longer (3.31 Å) Ce–Rh bond lengths. In the second Ce site, Ce is bonded in a distorted cuboctahedral geometry to twelve equivalent Rh atoms. All Ce–Rh bond lengths are 3.00 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 2-coordinate geometry to two Ce and four Si atoms. There are two shorter (2.41 Å) and two longer (2.64 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a distorted single-bond geometry to one Ce and four equivalent Si atoms. All Rh–Si bond lengths are 2.69 Å. In the third Rh site, Rh is bonded in a 2-coordinate geometry to four Si atoms. There are two shorter (2.36 Å) and two longer (2.54 Å) Rh–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to nine Rh atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to eight Rh atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ce2ReC2 by Materials Project

Ce2ReC2 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 rectangular see-saw-like geometry to four C atoms. There are a spread of Ce–C bond distances ranging from 2.61–2.64 Å. In the second Ce site, Ce is bonded to five C atoms to form a mixture of distorted corner and edge-sharing CeC5 square pyramids. There are a spread of Ce–C bond distances ranging from 2.57–2.68 Å. Re is bonded in a distorted trigonal planar geometry to three C atoms. There are a spread of Re–C bond distances ranging from 1.97–2.02 Å. There are two inequivalent C sites. In the first C site, C is bonded to five Ce and one Re atom to form a mixture of corner and edge-sharing CCe5Re octahedra. The corner-sharing octahedra tilt angles range from 6–40°. In the second C site, C is bonded to four Ce and two equivalent Re atoms to form a mixture of corner and edge-sharing CCe4Re2 octahedra. The corner-sharing octahedra tilt angles range from 9–40°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ce6Mg23Sn by Materials Project

Mg23Ce6Sn crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to seven Mg and three equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.19 Å. All Mg–Ce bond lengths are 3.41 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ce atoms to form MgCe4Mg8 cuboctahedra that share corners with four equivalent MgCe4Mg8 cuboctahedra, edges with two equivalent SnCe6 octahedra, and faces with eight equivalent MgCe4Mg8 cuboctahedra. All Mg–Mg bond lengths are 2.96 Å. All Mg–Ce bond lengths are 3.65 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three equivalent Ce atoms. All Mg–Mg bond lengths are 3.31 Å. All Mg–Ce bond lengths are 3.54 Å. Ce is bonded in a distorted single-bond geometry to twelve Mg and one Sn atom. The Ce–Sn bond length is 3.15 Å. Sn is bonded to six equivalent Ce atoms to form SnCe6 octahedra that share edges with twelve equivalent MgCe4Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ce2Ga5Cu3 by Materials Project

Ce2Cu3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six Cu and ten Ga atoms. There are four shorter (3.29 Å) and two longer (3.34 Å) Ce–Cu bond lengths. There are a spread of Ce–Ga bond distances ranging from 3.22–3.34 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.45 Å. In the second Cu site, Cu is bonded to four equivalent Ce and eight Ga atoms to form distorted CuCe4Ga8 cuboctahedra that share corners with four equivalent CuCe4Ga8 cuboctahedra, faces with four equivalent CuCe4Ga8 cuboctahedra, and faces with four equivalent GaCe4Ga4Cu4 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.99 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.45 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce, two equivalent Cu, and three Ga atoms. There are one shorter (2.48 Å) and two longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce, four Cu, and one Ga atom. In the third Ga site, Ga is bonded to four equivalent Ce, four equivalent Cu, and four equivalent Ga atoms to form GaCe4Ga4Cu4 cuboctahedra that share corners with four equivalent GaCe4Ga4Cu4 cuboctahedra, faces with four equivalent CuCe4Ga8 cuboctahedra, and faces with four equivalent GaCe4Ga4Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CeSi2Rh3 by Materials Project

CeRh3Si2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to two equivalent Ce, twelve Rh, and six equivalent Si atoms. Both Ce–Ce bond lengths are 3.61 Å. There are a spread of Ce–Rh bond distances ranging from 3.11–3.56 Å. There are a spread of Ce–Si bond distances ranging from 3.17–3.36 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Ce and four equivalent Si atoms. All Rh–Si bond lengths are 2.46 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to four equivalent Ce and four equivalent Si atoms. There are two shorter (2.43 Å) and two longer (2.44 Å) Rh–Si bond lengths. Si is bonded in a 6-coordinate geometry to three equivalent Ce and six Rh atoms.

36 MATERIALS SCIENCE↗