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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NdCuGe by Materials Project

NdCuGe is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded to six equivalent Cu and six equivalent Ge atoms to form a mixture of edge and face-sharing NdCu6Ge6 cuboctahedra. All Nd–Cu bond lengths are 3.18 Å. All Nd–Ge bond lengths are 3.18 Å. Cu is bonded in a 3-coordinate geometry to six equivalent Nd and three equivalent Ge atoms. All Cu–Ge bond lengths are 2.44 Å. Ge is bonded in a 3-coordinate geometry to six equivalent Nd and three equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErCuPb by Materials Project

ErCuPb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to six equivalent Cu and six equivalent Pb atoms to form a mixture of edge and face-sharing ErCu6Pb6 cuboctahedra. All Er–Cu bond lengths are 3.22 Å. All Er–Pb bond lengths are 3.22 Å. Cu is bonded in a 3-coordinate geometry to six equivalent Er and three equivalent Pb atoms. All Cu–Pb bond lengths are 2.67 Å. Pb is bonded in a 3-coordinate geometry to six equivalent Er and three equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyCuPb by Materials Project

DyCuPb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded to six equivalent Cu and six equivalent Pb atoms to form a mixture of face and edge-sharing DyCu6Pb6 cuboctahedra. All Dy–Cu bond lengths are 3.24 Å. All Dy–Pb bond lengths are 3.24 Å. Cu is bonded in a 3-coordinate geometry to six equivalent Dy and three equivalent Pb atoms. All Cu–Pb bond lengths are 2.66 Å. Pb is bonded in a 3-coordinate geometry to six equivalent Dy and three equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCuGe by Materials Project

LaCuGe is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded to six equivalent Cu and six equivalent Ge atoms to form a mixture of edge and face-sharing LaCu6Ge6 cuboctahedra. All La–Cu bond lengths are 3.24 Å. All La–Ge bond lengths are 3.24 Å. Cu is bonded in a 3-coordinate geometry to six equivalent La and three equivalent Ge atoms. All Cu–Ge bond lengths are 2.46 Å. Ge is bonded in a 3-coordinate geometry to six equivalent La and three equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCuGe by Materials Project

BaCuGe is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba is bonded to six equivalent Cu and six equivalent Ge atoms to form a mixture of edge and face-sharing BaCu6Ge6 cuboctahedra. All Ba–Cu bond lengths are 3.52 Å. All Ba–Ge bond lengths are 3.52 Å. Cu is bonded in a 3-coordinate geometry to six equivalent Ba and three equivalent Ge atoms. All Cu–Ge bond lengths are 2.47 Å. Ge is bonded in a 3-coordinate geometry to six equivalent Ba and three equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCuGe by Materials Project

SrCuGe is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to six equivalent Cu and six equivalent Ge atoms to form a mixture of face and edge-sharing SrCu6Ge6 cuboctahedra. All Sr–Cu bond lengths are 3.34 Å. All Sr–Ge bond lengths are 3.34 Å. Cu is bonded in a 3-coordinate geometry to six equivalent Sr and three equivalent Ge atoms. All Cu–Ge bond lengths are 2.44 Å. Ge is bonded in a 3-coordinate geometry to six equivalent Sr and three equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoCuPb by Materials Project

HoCuPb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded to six equivalent Cu and six equivalent Pb atoms to form a mixture of edge and face-sharing HoCu6Pb6 cuboctahedra. All Ho–Cu bond lengths are 3.24 Å. All Ho–Pb bond lengths are 3.24 Å. Cu is bonded in a 3-coordinate geometry to six equivalent Ho and three equivalent Pb atoms. All Cu–Pb bond lengths are 2.65 Å. Pb is bonded in a 3-coordinate geometry to six equivalent Ho and three equivalent Cu atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Investigation of low-Z Coster-Kronig transitions by means of Auger and photoelectron spectroscopy

Experimental intensity ratios of Auger transitions for Co, Ni, Cu, and Zn as well as the relative L sub 2 and L sub 3 level widths of Cu and Zn, derived from their photoelectron spectra, are presented. Evidence is presented that a great deal of vacancy reorganization took place following photoionization and prior to Auger emission. These reorganizations are assumed to be due to Coster-Kronig transitions f sub 23. These results are compared with theoretical calculations and agree with predicted discontinuity at Z = 30 where f sub 23 transitions become energetically impossible.

Yin, L. I.↗
DOE OSTI2021

Identifying higher oxygenate synthesis sites in Cu catalysts promoted and stabilized by atomic layer deposited Fe 2 O 3

The conversion of syngas to higher oxygenates is an important step in the pathway towards the long-term sustainable production of fuels and chemicals. Mixed Cu/Fe catalysts combine metals with different CO activation characteristics, a property that makes them promising candidates for higher oxygenate production. However, Cu/Fe catalysts suffer from instability due to sintering and phase separation, and the active sites for higher oxygenate formation on these materials are not well understood. In this work, we use atomic layer deposition (ALD) to modify silica-supported Cu nanoparticles with monolayer precise amounts of Fe 2 O 3 and study the effects on catalyst structure, reactivity, and stability. We demonstrate that the Fe 2 O 3 ALD process is inherently selective towards deposition on the SiO 2 surface versus the Cu nanoparticles. As a result, a sufficiently thick Fe 2 O 3 layer surrounding the Cu nanoparticles acts as a barrier against Cu migration, preventing catalyst deactivation through sintering without covering the Cu. In syngas conversion reactions, we find that higher oxygenate selectivity increases with Fe 2 O 3 loading at low and intermediate ALD cycle numbers. Furthermore, using in situ X-ray absorption spectroscopy, we demonstrate that the Fe near the Cu nanoparticles is reduced to a metallic state under reaction conditions. From these measurements, we identify these metallic Cu/Fe interfaces as the active sites for higher oxygenate formation, which are most abundant at intermediate Fe 2 O 3 ALD cycle numbers. As the Fe 2 O 3 loading increases, higher oxygenate selectivity falls, resulting from encapsulation of the Cu nanoparticles by thick Fe 2 O 3 layers. Overall, the results demonstrate how thickness-controlled ALD Fe 2 O 3 can be used as both a promoter and stabilizer of Cu-based higher oxygenate synthesis catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Cu3BO5 by Materials Project

Cu3BO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Cu–O bond distances ranging from 1.92–2.62 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.93 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Cu–O bond distances ranging from 1.96–2.43 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.33+ and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Cu+2.33+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.33+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.33+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Copper Single Atom-Triggered Niobia–Ceria Catalyst for Efficient Low-Temperature Reduction of Nitrogen Oxides

To reduce nitrogen oxide (NO x ) emission from diesel engines in the cold-start process benefitting the atmospheric environment, catalysts with superior low-temperature NO x removal efficiency are highly demanded. Herein, we report an efficient Nb 2 O 5 /CuO/CeO 2 (NbCuCe) oxide catalyst for the selective catalytic reduction (SCR) of NO x , showing much higher DeNO x activity below 200 °C, superior sulfur resistance, faster response, and much less NH 3 slip than the state-of-the-art Cu-CHA zeolite catalyst. Additionally, atomically dispersed Cu species facilitate the strong interaction between Cu and the Nb/Ce base catalyst, which significantly improves the low-temperature redox properties at Cu–O–Ce sites and NH 3 adsorption/activation at Nb–O–Cu sites, thus contributing to the superior SCR performance of NbCuCe at low temperatures. The developed NbCuCe catalyst is highly promising for efficient DeNO x from cold-start diesel engines and can be coupled with Cu-CHA to achieve a broad operation temperature window.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Isolated Metal Sites in Cu–Zn–Y/Beta for Direct and Selective Butene-Rich C 3+ Olefin Formation from Ethanol

Direct and selective production of C 3+ olefins from bioethanol remains a critical challenge and important for the production of renewable transportation fuels such as aviation biofuels. In this study, we report a Cu–Zn–Y/Beta catalyst for selective ethanol conversion to butene-rich C 3+ olefins (88% selectivity at 100% ethanol conversion, 623 K), where the Cu, Zn, and Y sites are all highly dispersed. The ethanol-to-butene reaction network includes ethanol dehydrogenation, aldol condensation to crotonaldehyde, and hydrogenation to butyraldehyde, followed by further hydrogenation and dehydration reactions to form butenes. Cu sites play a critical role in promoting hydrogenation of the crotonaldehyde C═C bond to form butyraldehyde in the presence of hydrogen, making this a distinctive pathway from crotyl alcohol-based ethanol-to-butadiene reaction. Reaction rate measurements in the presence of ethanol and acetaldehyde (543 K, 12 kPa ethanol, 1.2 kPa acetaldehyde, 101.9 kPa H 2 ) over monometallic Zn/Beta and Y/Beta catalysts indicate that Y sites have higher C–C coupling rates than over Zn sites (initial C–C coupling rate, 6.1 × 10 –3 mol mol Y –1 s –1 vs 1.2 × 10 –3 mol mol Zn –1 s –1 ). Further, Lewis-acidic Y-site densities over Cu–Zn–Y/Beta with varied Y loadings are linearly correlated with the initial C–C coupling rates, suggesting that Lewis-acidic Y sites are the predominant sites that catalyze C–C coupling in Cu–Zn–Y/Beta catalysts. Control experiments show that the dealuminated Beta support is important to form higher density of Lewis-acidic Y sites in comparison with other supports such as silica, or deboronated MWW despite similar atomic dispersion of Y sites and Y–O coordination numbers over these supports, leading to more than 9 times higher C–C coupling rate per mole Y over dealuminated Beta relative to other supports. This study highlights the significance of unique combination of metal sites in contributing to the selective valorization of ethanol to C 3+ olefins, motivating for exploring multifunctional zeolite catalysts, where the presence of multiple sites with varying reactivities and functions allows for controlling the predominant molecular fluxes toward the desired products in complex reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Ba6Cu34S27 by Materials Project

Ba6Cu34S27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.76 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.54 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.15–3.41 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.40 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.73 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.46 Å. There are thirty-four inequivalent Cu+1.24+ sites. In the first Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.25–2.93 Å. In the second Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.24–2.81 Å. In the third Cu+1.24+ site, Cu+1.24+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.38 Å. In the fourth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.43 Å. In the fifth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.46 Å. In the sixth Cu+1.24+ site, Cu+1.24+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.36 Å. In the seventh Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.39 Å. In the eighth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.97 Å. In the ninth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.43 Å. In the tenth Cu+1.24+ site, Cu+1.24+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.38 Å. In the eleventh Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–3.02 Å. In the twelfth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.27–2.54 Å. In the thirteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.95 Å. In the fourteenth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.47 Å. In the fifteenth Cu+1.24+ site, Cu+1.24+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–3.00 Å. In the sixteenth Cu+1.24+ site, Cu+1.24+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.87 Å. In the seventeenth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.39 Å. In the eighteenth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.39 Å. In the nineteenth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.25–2.88 Å. In the twentieth Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.29–2.93 Å. In the twenty-first Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.51 Å. In the twenty-second Cu+1.24+ site, Cu+1.24+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–3.02 Å. In the twenty-third Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.26–2.54 Å. In the twenty-fourth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–3.04 Å. In the twenty-fifth Cu+1.24+ site, Cu+1.24+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.38 Å. In the twenty-sixth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.45 Å. In the twenty-seventh Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.96 Å. In the twenty-eighth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.39 Å. In the twenty-ninth Cu+1.24+ site, Cu+1.24+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.37 Å. In the thirtieth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.46 Å. In the thirty-first Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.41 Å. In the thirty-second Cu+1.24+ site, Cu+1.24+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.37 Å. In the thirty-third Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.24–2.82 Å. In the thirty-fourth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.25–2.93 Å. There are twenty-seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the fifth S2- site, S2- is bonded in a 8-coordinate geometry to two Ba2+ and six Cu+1.24+ atoms. In the sixth S2- site, S2- is bonded in a 7-coordinate geometry to three Ba2+ and four Cu+1.24+ atoms. In the seventh S2- site, S2- is bonded in a 7-coordinate geometry to two Ba2+ and five Cu+1.24+ atoms. In the eighth S2- site, S2- is bonded in a 7-coordinate geometry to three Ba2+ and four Cu+1.24+ atoms. In the ninth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the tenth S2- site, S2- is bonded in a distorted octahedral geometry to three Ba2+ and three Cu+1.24+ atoms. In the eleventh S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the twelfth S2- site, S2- is bonded in a 7-coordinate geometry to two Ba2+ and five Cu+1.24+ atoms. In the thirteenth S2- site, S2- is bonded in a 2-coordinate geometry to three Ba2+ and two Cu+1.24+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted water-like geometry to three Ba2+, two Cu+1.24+, and one S2- atom. The S–S bond length is 2.16 Å. In the fifteenth S2- site, S2- is bonded in a 7-coordinate geometry to two Ba2+ and five Cu+1.24+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one S2- atom. In the seventeenth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted octahedral geometry to three Ba2+ and three Cu+1.24+ atoms. In the nineteenth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the twentieth S2- site, S2- is bonded in a 7-coordinate geometry to three Ba2+ and four Cu+1.24+ atoms. In the twenty-first S2- site, S2- is bonded in a 7-coordinate geometry to two Ba2+ and five Cu+1.24+ atoms. In the twenty-second S2- site, S2- is bonded in a 7-coordinate geometry to three Ba2+ and four Cu+1.24+ atoms. In the twenty-third S2- site, S2- is bonded in a 8-coordinate geometry to two Ba2+ and six Cu+1.24+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Cu19P12 by Materials Project

Ce5Cu19P12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six P3- atoms to form distorted CeP6 pentagonal pyramids that share corners with twelve CuP4 tetrahedra, edges with nine CuP4 tetrahedra, and faces with two equivalent CeP6 pentagonal pyramids. There are a spread of Ce–P bond distances ranging from 2.89–2.93 Å. In the second Ce3+ site, Ce3+ is bonded to six P3- atoms to form distorted CeP6 pentagonal pyramids that share corners with twelve CuP4 tetrahedra, edges with nine CuP4 tetrahedra, and faces with two equivalent CeP6 pentagonal pyramids. There are a spread of Ce–P bond distances ranging from 2.89–2.93 Å. In the third Ce3+ site, Ce3+ is bonded to six P3- atoms to form distorted CeP6 pentagonal pyramids that share corners with four CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with two CeP6 pentagonal pyramids, edges with eight CuP4 tetrahedra, and faces with two equivalent CeP6 pentagonal pyramids. There are a spread of Ce–P bond distances ranging from 2.94–3.01 Å. In the fourth Ce3+ site, Ce3+ is bonded to six P3- atoms to form distorted CeP6 pentagonal pyramids that share corners with four CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with two CeP6 pentagonal pyramids, edges with eight CuP4 tetrahedra, and faces with two equivalent CeP6 pentagonal pyramids. There are a spread of Ce–P bond distances ranging from 2.94–3.00 Å. In the fifth Ce3+ site, Ce3+ is bonded to six P3- atoms to form distorted CeP6 pentagonal pyramids that share corners with four CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with two CeP6 pentagonal pyramids, edges with eight CuP4 tetrahedra, and faces with two equivalent CeP6 pentagonal pyramids. There are a spread of Ce–P bond distances ranging from 2.93–3.01 Å. There are nineteen inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.37–2.47 Å. In the second Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.37–2.46 Å. In the third Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.37–2.46 Å. In the fourth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.37–2.46 Å. In the fifth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.37–2.47 Å. In the sixth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.37–2.47 Å. In the seventh Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four CeP6 pentagonal pyramids, corners with eight CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.35–2.49 Å. In the eighth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four CeP6 pentagonal pyramids, corners with eight CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.34–2.50 Å. In the ninth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four CeP6 pentagonal pyramids, corners with eight CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.34–2.49 Å. In the tenth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four CeP6 pentagonal pyramids, corners with eight CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.34–2.49 Å. In the eleventh Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four CeP6 pentagonal pyramids, corners with eight CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.34–2.49 Å. In the twelfth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four CeP6 pentagonal pyramids, corners with eight CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.35–2.49 Å. In the thirteenth Cu+1.11+ site, Cu+1.11+ is bonded in a trigonal planar geometry to three P3- atoms. All Cu–P bond lengths are 2.21 Å. In the fourteenth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with eight CeP6 pentagonal pyramids, corners with six CuP4 tetrahedra, edges with two CeP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.34–2.42 Å. In the fifteenth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with eight CeP6 pentagonal pyramids, corners with six CuP4 tetrahedra, edges with two CeP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.34–2.42 Å. In the sixteenth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with eight CeP6 pentagonal pyramids, corners with six CuP4 tetrahedra, edges with two CeP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.34–2.42 Å. In the seventeenth Cu+1.11+ site, Cu+1.11+ is bonded in a 3-coordinate geometry to three P3- atoms. There are a spread of Cu–P bond distances ranging from 2.33–2.59 Å. In the eighteenth Cu+1.11+ site, Cu+1.11+ is bonded in a 3-coordinate geometry to three P3- atoms. There are a spread of Cu–P bond distances ranging from 2.33–2.59 Å. In the nineteenth Cu+1.11+ site, Cu+1.11+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.33 Å) and two longer (2.58 Å) Cu–P bond lengths. There are twelve inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four Ce3+ and five Cu+1.11+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four Ce3+ and five Cu+1.11+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four Ce3+ and five Cu+1.11+ atoms. In the fourth P3- site, P3- is bonded in a 8-coordinate geometry to two equivalent Ce3+ and six Cu+1.11+ atoms. In the fifth P3- site, P3- is bonded in a 8-coordinate geometry to two equivalent Ce3+ and six Cu+1.11+ atoms. In the sixth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and six Cu+1.11+ atoms. In the seventh P3- site, P3- is bonded in a 8-coordinate geometry to two equivalent Ce3+ and six Cu+1.11+ atoms. In the eighth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and six Cu+1.11+ atoms. In the ninth P3- site, P3- is bonded in a 8-coordinate geometry to two equivalent Ce3+ and six Cu+1.11+ atoms. In the tenth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and seven Cu+1.11+ atoms. In the eleventh P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and seven Cu+1.11+ atoms. In the twelfth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and seven Cu+1.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Localized Flexoelectric Effect Around Ba(CuNb) Nano‐Clusters in Epitaxial BiFeO 3 Films for Enhancement of Electric and Multiferroic Properties

Abstract Room‐temperature (RT) multiferroic materials have received significant research attention for various potential applications; however, their properties are not suitable for real‐world implementation. In this study, a nano‐scale localized flexoelectric effect is introduced to enhance the RT multiferroic performance of epitaxial bismuth iron oxide (BiFeO 3 ; BFO) thin films by embedding 10 mol% Ba(Cu 1/3 Nb 2/3 )O 3 (BCN) nano‐clusters into the host BFO film, which originally has a rhombohedral crystal structure. By utilizing nano‐clustering, a large out‐of‐plane coherent strain is localized around the nano‐clusters, resulting in a highly strained tetragonality of the BFO structure; subsequently, the films exhibit peculiar types of domains and domain walls, such as nano‐scale rotational vortices and antiparallel dipole configurations. These peculiar domain structures, which originate from the localized flexoelectric effect at the nano‐scale, enable excellent ferroelectric, ferromagnetic, and RT multiferroic magnetoelectric coupling. This study reveals that the local variation in the localized flexoelectric field around nano‐clusters considerably impacts the formation of unusual domain‐wall structures. This suggests that the controlled introduction of nano‐clusters with different crystal structures is promising for achieving the desired multiferroic properties.

Song, Hyunseok↗
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 LaCu6 by Materials Project

LaCu6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to nineteen Cu atoms. There are a spread of La–Cu bond distances ranging from 2.91–3.40 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent La and nine Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuLa3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.72 Å. In the second Cu site, Cu is bonded to three equivalent La and nine Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuLa3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.81 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent La and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.56–2.90 Å. In the fourth Cu site, Cu is bonded to three equivalent La and nine Cu atoms to form a mixture of corner, edge, and face-sharing CuLa3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.62 Å. In the fifth Cu site, Cu is bonded in a 3-coordinate geometry to three equivalent La and six Cu atoms. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent La and six Cu atoms.

36 MATERIALS SCIENCE↗