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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na4UC3O11 by Materials Project

Na4UC3O11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted face-sharing NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.68 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.78 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.98 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.91 Å. U6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.86–2.43 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one U6+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one U6+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one U6+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one U6+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one U6+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The Zwicky Transient Facility Bright Transient Survey. II. A Public Statistical Sample for Exploring Supernova Demographics

Here we present a public catalog of transients from the Zwicky Transient Facility (ZTF) Bright Transient Survey, a magnitude-limited ( m < 19 mag in either the g or r filter) survey for extragalactic transients in the ZTF public stream. We introduce cuts on survey coverage, sky visibility around peak light, and other properties unconnected to the nature of the transient, and show that the resulting statistical sample is spectroscopically 97% complete at <18 mag, 93% complete at <18.5 mag, and 75% complete at <19 mag. We summarize the fundamental properties of this population, identifying distinct duration–luminosity correlations in a variety of supernova (SN) classes and associating the majority of fast optical transients with well-established spectroscopic SN types (primarily SN Ibn and II/IIb). We measure the Type Ia SN and core-collapse (CC) SN rates and luminosity functions, which show good consistency with recent work. About 7% of CC SNe explode in very low-luminosity galaxies ( M i > –16 mag), 10% in red-sequence galaxies, and 1% in massive ellipticals. We find no significant difference in the luminosity or color distributions between the host galaxies of SNe Type II and SNe Type Ib/c, suggesting that line-driven wind stripping does not play a major role in the loss of the hydrogen envelope from their progenitors. Future large-scale classification efforts with ZTF and other wide-area surveys will provide high-quality measurements of the rates, properties, and environments of all known types of optical transients and limits on the existence of theoretically predicted but as yet unobserved explosions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Thioesters Support Efficient Protein Biosynthesis by the Ribosome

Thioesters are critical chemical intermediates in numerous extant biochemical reactions and are invoked as key reagents during prebiotic peptide synthesis on an evolving Earth. Here we asked if a thioester could replace the native oxo-ester in acyl-tRNA substrates during protein biosynthesis by the ribosome. We prepared 3'-thio-3'-deoxyadenosine triphosphate in 10 steps from xylose and demonstrated that it is an effective substrate for the Escherichia coli CCA-adding enzyme, which appends 3'-thio-3'-deoxyadenosine to truncated tRNAs ending with 3'-CC. Using a variety of aminoacyl-tRNA synthetases, flexizymes, or a direct thioester exchange reaction, we prepared a suite of 3'-thio-tRNAs acylated with α- and non-α-amino acids. All were recognized and utilized by wild-type E. coli ribosomes during in vitro translation reactions to generate oligopeptides in yields commensurate with native oxo-ester tRNAs. These results indicate that thioester intermediates widely used in Nature can be co-opted to support the incorporation of natural α-amino acids as well as noncanonical monomers by the extant translational machinery for sequence-defined polymer synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Engineering Novosphingobium aromaticivorans to produce cis,cis -muconic acid from biomass aromatics

ABSTRACT The platform chemical cis,cis- muconic acid ( cc MA) provides facile access to a number of monomers used in the synthesis of commercial plastics. It is also a metabolic intermediate in the β-ketoadipic acid pathway of many bacteria and, therefore, a current target for microbial production from abundant renewable resources via metabolic engineering. This study investigates Novosphingobium aromaticivorans DSM12444 as a chassis for the production of cc MA from biomass aromatics. The N. aromaticivorans genome predicts that it encodes a previously uncharacterized protocatechuic acid (PCA) decarboxylase and a catechol 1,2-dioxygenase, which would be necessary for the conversion of aromatic metabolic intermediates to cc MA. This study confirmed the activity of these two enzymes in vitro and compared their activity to ones that have been previously characterized and used in cc MA production. From these results, we generated one strain that is completely derived from native genes and a second that contains genes previously used in microbial engineering synthesis of this compound. Both of these strains exhibited stoichiometric production of cc MA from PCA and produced greater than 100% yield of cc MA from the aromatic monomers that were identified in liquor derived from alkaline pretreated biomass. Our results show that a strain completely derived from native genes and one containing homologs from other hosts are both capable of stoichiometric production of cc MA from biomass aromatics. Overall, this work combines previously unknown aspects of aromatic metabolism in N. aromaticivorans and the genetic tractability of this organism to generate strains that produce cc MA from deconstructed biomass. IMPORTANCE The production of commodity chemicals from renewable resources is an important goal toward increasing the environmental and economic sustainability of industrial processes. The aromatics in plant biomass are an underutilized and abundant renewable resource for the production of valuable chemicals. However, due to the chemical composition of plant biomass, many deconstruction methods generate a heterogeneous mixture of aromatics, thus making it difficult to extract valuable chemicals using current methods. Therefore, recent efforts have focused on harnessing the pathways of microorganisms to convert a diverse set of aromatics into a single product. Novosphingobium aromaticivorans DSM12444 has the native ability to metabolize a wide range of aromatics and, thus, is a potential chassis for conversion of these abundant compounds to commodity chemicals. This study reports on new features of N. aromaticivorans that can be used to produce the commodity chemical cis,cis -muconic acid from renewable and abundant biomass aromatics.

09 BIOMASS FUELS↗
DOE OSTI2020

Materials Data on Na2CaPb3(CO3)5 by Materials Project

Na2CaPb3(CO3)5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.84 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.80 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.70 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.67–2.88 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.65–2.91 Å. In the third Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.62–2.88 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Pb2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Pb2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, two Pb2+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Pb2+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Pb2+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Disrupted NOS2 metabolism drives myoblast response to wasting-associated cytokines

Highlights: • Amino acid metabolism is impacted in myoblasts treated with cancer cell conditioned media. • Inflammatory cytokines induce nitric oxide synthase 2 in myoblasts. • Elevated nitric oxide synthase 2 activity impairs myoblast proliferation and differentiation. Skeletal muscle wasting drives negative clinical outcomes and is associated with a spectrum of pathologies including cancer. Cancer cachexia is a multi-factorial syndrome that encompasses skeletal muscle wasting and remains understudied, despite being a frequent and serious co-morbidity. Deviation from the homeostatic balance between breakdown and regeneration leads to muscle wasting disorders, such as cancer cachexia. Muscle stem cells (MuSCs) are the cellular compartment responsible for muscle regeneration, which makes MuSCs an intriguing target in the context of wasting muscle. Molecular studies investigating MuSCs and skeletal muscle wasting largely focus on transcriptional changes, but our group and others propose that metabolic changes are another layer of cellular regulation underlying MuSC dysfunction in cancer cachexia. In the present study, we combined gene expression and non-targeted metabolomic profiling of myoblasts exposed to wasting conditions (cancer cell conditioned media, CC-CM) to derive a more complete picture of the myoblast response to wasting factors. After mapping these features to annotated pathways, we found that more than half of the mapped pathways were amino acid-related, linking global amino acid metabolic disruption to conditioned media-induced myoblast defects. Notably, arginine metabolism was a highly enriched pathway in combined metabolomic and transcriptomic data. Arginine catabolism generates nitric oxide (NO), an important signaling molecule known to have negative effects on mature muscle. We hypothesize that tumor-derived disruptions in Nitric Oxide Synthase (NOS)2-regulated arginine catabolism impair differentiation of MuSCs. The work presented here further investigates the effect of NOS2 overactivity on myoblast proliferation and differentiation. We show that NOS2 inhibition is sufficient to rescue wasting phenotypes associated with inflammatory cytokines. Ultimately, this work provides new insights into MuSC biology and opens up potential therapeutic avenues for addressing disrupted MuSC dynamics in cancer cachexia.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Measurement of 𝑑 2⁢ 𝜎/𝑑⁢|$\vec{q}$|⁢𝑑⁢𝐸 avail in charged current 𝜈 𝜇 -nucleus interactions at ⟨𝐸 𝜈 ⟩=1.86 GeV using the NOvA Near Detector

Double- and single-differential cross sections for inclusive charged-current 𝜈 𝜇 -nucleus scattering are reported for the kinematic domain 0 to 2 GeV/𝑐 in three-momentum transfer and 0 to 2 GeV in available energy, at a mean 𝜈 𝜇 energy of 1.86 GeV. The measurements are based on an estimated 995,760 𝜈 𝜇 charged-current (CC) interactions in the scintillator medium of the NOvA Near Detector. The subdomain populated by 2-particle-2-hole (2p2h) reactions is identified by the cross section excess relative to predictions for 𝜈 𝜇 -nucleus scattering that are constrained by a data control sample. Models for 2-particle-2-hole processes are rated by 𝜒 2 comparisons of the predicted-versus-measured 𝜈 𝜇 CC inclusive cross section over the full phase space and in the restricted subdomain. Shortfalls are observed in neutrino generator predictions obtained using the theory-based València and SuSAv2 2p2h models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Materials Data on Na3CrC6O17 by Materials Project

Na3CrC6O17 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.97 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.89 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.83 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.99 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.52 Å. In the sixth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.76 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in an octahedral geometry to six O atoms. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. In the second Cr site, Cr is bonded in an octahedral geometry to six O atoms. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. There are twelve inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the sixth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the seventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the eighth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the ninth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the tenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the eleventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the twelfth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. There are thirty-four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Na and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na and one C atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.30 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.29 Å. In the tenth O site, O is bonded in a linear geometry to one Na and one O atom. The O–O bond length is 1.28 Å. In the eleventh O site, O is bonded in a water-like geometry to two Na atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Na, one Cr, and one C atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.29 Å. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Na and one C atom. In the seventeenth O site, O is bonded in a 2-coordinate geometry to one Na, one Cr, and one C atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to two Na and one C atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to two Na atoms. In the twenty-first O site, O is bonded in a water-like geometry to two Na atoms. In the twenty-second O site, O is bonded in a 3-coordinate geometry to two Na and one C atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the twenty-fifth O site, O is bonded in a single-bond geometry to one O atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the twenty-seventh O site, O is bonded in a trigonal planar geometry to one Na, one Cr, and one C atom. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one C atom. In the twenty-ninth O site, O is bonded in a single-bond geometry to one Na atom. In the thirtieth O site, O is bonded in a 3-coordinate geometry to two Na and one C atom. In the thirty-first O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the thirty-second O site, O is bonded in a trigonal planar geometry to one Na, one Cr, and one C atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the thirty-fourth O site, O is bonded in a 3-coordinate geometry to two Na and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgH12C4S5N by Materials Project

AgS5N(CH3)4 crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of four tetramethylammonium molecules and two AgS5 ribbons oriented in the (0, 0, 1) direction. In each AgS5 ribbon, Ag1+ is bonded to four S2- atoms to form corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.57–2.74 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one S2- atom. The S–S bond length is 2.07 Å. In the second S2- site, S2- is bonded in a water-like geometry to one Ag1+ and one S2- atom. The S–S bond length is 2.06 Å. In the third S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.06 Å. In the fourth S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.08 Å. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two S2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2B4H22C2S by Materials Project

Mg2B4C2H22S crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 9-coordinate geometry to eight H+0.82+ and one S2- atom. There are a spread of Mg–H bond distances ranging from 2.07–2.27 Å. The Mg–S bond length is 2.67 Å. In the second Mg2+ site, Mg2+ is bonded to eight H+0.82+ atoms to form distorted MgH8 hexagonal bipyramids that share edges with four BH4 tetrahedra. There are a spread of Mg–H bond distances ranging from 2.04–2.10 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.82+ atoms to form BH4 tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.82+ atoms to form BH4 tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. In the third B3- site, B3- is bonded to four H+0.82+ atoms to form BH4 tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. In the fourth B3- site, B3- is bonded to four H+0.82+ atoms to form BH4 tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.82+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. In the second C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H+0.82+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. There are twenty-two inequivalent H+0.82+ sites. In the first H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.82+ site, H+0.82+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.82+ site, H+0.82+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom. In the eighth H+0.82+ site, H+0.82+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom. In the ninth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the tenth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the eleventh H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the twelfth H+0.82+ site, H+0.82+ is bonded in a distorted single-bond geometry to one Mg2+ and one B3- atom. In the thirteenth H+0.82+ site, H+0.82+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom. In the fourteenth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the fifteenth H+0.82+ site, H+0.82+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom. In the sixteenth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the seventeenth H+0.82+ site, H+0.82+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom. In the eighteenth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the nineteenth H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the twentieth H+0.82+ site, H+0.82+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom. In the twenty-first H+0.82+ site, H+0.82+ is bonded in a distorted L-shaped geometry to one Mg2+ and one B3- atom. In the twenty-second H+0.82+ site, H+0.82+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two C4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgH12C4Se5N by Materials Project

AgSe5N(CH3)4 crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of four tetramethylammonium molecules and two AgSe5 ribbons oriented in the (0, 0, 1) direction. In each AgSe5 ribbon, Ag1+ is bonded to four Se2- atoms to form corner-sharing AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.62–2.79 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one Se2- atom. The Se–Se bond length is 2.38 Å. In the second Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.38 Å. In the third Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.38 Å. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Se2- atoms. The Se–Se bond length is 2.37 Å. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to one Ag1+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Preparation of the Multi-Site Data Processing at the Vera C. Rubin Observatory

The Vera C. Rubin Observatory’s Legacy Survey of Space and Time (LSST) Camera is scheduled to start taking data in the summer of 2025. The Data Release Production will run the LSST Science Pipe software at data facilities in the US, France and the UK. The LSST Science Pipeline consists of complex directed acyclic graphs (DAGs) of tasks. Rubin will use the Production and Distributed Analysis (PanDA) workflow and workload management system to orchestrate this complex workflow and the distribution of workloads to the data facilities. When run end-to-end by a team of data production staff, this processing (the Science Pipelines, distributed by the workflow and workload management system) is referred to as a 'campaign'. This paper describes the central services and data facility specific services that support this multi-site data process model, including the service deployment infrastructure, the workload and workflow system, the Campaign Management tools, and connection to Rubin Data Management. This paper will also mention the experience of processing the Rubin Commissioning Camera data. All these are part of the effort to scale up the processing capabilities for the expected very large data volume from the LSST Camera.

Yang, Wei [SLAC]↗
DOE OSTI2022

The final piece of the Triangle of U: Evolution of the tetraploid Brassica carinata genome

Abstract Ethiopian mustard (Brassica carinata) is an ancient crop with remarkable stress resilience and a desirable seed fatty acid profile for biofuel uses. Brassica carinata is one of six Brassica species that share three major genomes from three diploid species (AA, BB, and CC) that spontaneously hybridized in a pairwise manner to form three allotetraploid species (AABB, AACC, and BBCC). Of the genomes of these species, that of B. carinata is the least understood. Here, we report a chromosome scale 1.31-Gbp genome assembly with 156.9-fold sequencing coverage for B. carinata, completing the reference genomes comprising the classic Triangle of U, a classical theory of the evolutionary relationships among these six species. Our assembly provides insights into the hybridization event that led to the current B. carinata genome and the genomic features that gave rise to the superior agronomic traits of B. carinata. Notably, we identified an expansion of transcription factor networks and agronomically important gene families. Completion of the Triangle of U comparative genomics platform has allowed us to examine the dynamics of polyploid evolution and the role of subgenome dominance in the domestication and continuing agronomic improvement of B. carinata and other Brassica species.

Biochemistry & Molecular Biology↗
DOE OSTI2020

From core collapse to superluminous: the rates of massive stellar explosions from the Palomar Transient Factory

ABSTRACT We present measurements of the local core-collapse supernova (CCSN) rate using SN discoveries from the Palomar Transient Factory (PTF). We use a Monte Carlo simulation of hundreds of millions of SN light-curve realizations coupled with the detailed PTF survey detection efficiencies to forward model the SN rates in PTF. Using a sample of 86 CCSNe, including 26 stripped-envelope SNe (SESNe), we show that the overall CCSN volumetric rate is $r^\mathrm{CC}_v=9.10_{-1.27}^{+1.56}\times 10^{-5}\, \text{SNe yr}^{-1}\, \text{Mpc}^{-3}\, h_{70}^{3}$ at 〈z〉 = 0.028, and the SESN volumetric rate is $r^\mathrm{SE}_v=2.41_{-0.64}^{+0.81}\times 10^{-5}\, \text{SNe yr}^{-1}\, \text{Mpc}^{-3}\, h_{70}^{3}$. We further measure a volumetric rate for hydrogen-free superluminous SNe (SLSNe-I) using eight events at z ≤ 0.2 of $r^\mathrm{SLSN-I}_v=35_{-13}^{+25}\, \text{SNe yr}^{-1}\text{Gpc}^{-3}\, h_{70}^{3}$, which represents the most precise SLSN-I rate measurement to date. Using a simple cosmic star formation history to adjust these volumetric rate measurements to the same redshift, we measure a local ratio of SLSN-I to SESN of ${\sim}1/810^{+1500}_{-94}$, and of SLSN-I to all CCSN types of ${\sim}1/3500^{+2800}_{-720}$. However, using host galaxy stellar mass as a proxy for metallicity, we also show that this ratio is strongly metallicity dependent: in low-mass (logM* < 9.5 M⊙) galaxies, which are the only environments that host SLSN-I in our sample, we measure an SLSN-I to SESN fraction of $1/300^{+380}_{-170}$ and $1/1700^{+1800}_{-720}$ for all CCSN. We further investigate the SN rates a function of host galaxy stellar mass, and show that the specific rates of all CCSNe decrease with increasing stellar mass.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Heteroanionic Control of Exemplary Second-Harmonic Generation and Phase Matchability in 1D LiAsS 2– x Se x

The isostructural heteroanionic compounds β-LiAsS 2–x Se x (x = 0, 0.25, 1, 1.75, 2) show a positive correlation between selenium content and second-harmonic response and greatly outperform the industry standard AgGaSe 2 . These materials crystallize in the noncentrosymmetric space group Cc as one-dimensional $\frac{1}{∞}$ [AsQ 2 ] - (Q = S, Se, S/Se) chains consisting of corner-sharing AsQ3 trigonal pyramids with charge-balancing Li + atoms interspersed between the chains. LiAsS 2–x Se x melts congruently for 0 ≤ x ≤ 1.75, but when the Se content exceeds x = 1.75, crystallization is complicated by a phase transition. This behavior is attributed to the β- to α-phase transition present in LiAsSe 2 , which is observed in the Se-rich compositions. The band gap decreases with increasing Se content, starting at 1.63 eV (LiAsS 2 ) and reaching 1.06 eV (β-LiAsSe 2 ). Second-harmonic generation measurements as a function of wavelength on powder samples of β-LiAsS 2–x Se x show that these materials exhibit significantly higher nonlinearity than AgGaSe 2 (d 36 = 33 pm/V), reaching a maximum of 61.2 pm/V for LiAsS 2 . In comparison, single-crystal measurements for LiAsSSe yielded a d eff = 410 pm/V. LiAsSSe, LiAsS 0.25 Se 1.75 , and β-LiAsSe 2 show phase-matching behavior for incident wavelengths exceeding 3 μm. The laser-induced damage thresholds from two-photon absorption processes are on the same order of magnitude as AgGaSe 2 , with S-rich materials slightly outperforming AgGaSe 2 and Se-rich materials slightly underperforming AgGaSe 2 .

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

The FLUXNET2015 dataset and the ONEFlux processing pipeline for eddy covariance data

The FLUXNET2015 dataset provides ecosystem-scale data on CO2, water, and energy exchange between the biosphere and the atmosphere, and other meteorological and biological measurements, from 212 sites around the globe (over 1500 site-years, up to and including year 2014). These sites, independently managed and operated, voluntarily contributed their data to create global datasets. Data were quality controlled and processed using uniform methods, to improve consistency and intercomparability across sites. The dataset is already being used in a number of applications, including ecophysiology studies, remote sensing studies, and development of ecosystem and Earth system models. FLUXNET2015 includes derived-data products, such as gap-filled time series, ecosystem respiration and photosynthetic uptake estimates, estimation of uncertainties, and metadata about the measurements, presented for the first time in this paper. In addition, 206 of these sites are for the first time distributed under a Creative Commons (CC-BY 4.0) license. This paper details this enhanced dataset and the processing methods, now made available as open-source codes, making the dataset more accessible, transparent, and reproducible.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2020

Materials Data on Na2CaPb3(CO3)5 by Materials Project

Na2CaPb3(CO3)5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.90 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.89 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.89 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.91 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.78 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.75 Å. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.62–2.96 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.61–2.93 Å. In the third Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.61–2.93 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.65–3.01 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.64–2.94 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.61–3.00 Å. There are ten inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the tenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Pb2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Pb2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Pb2+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Pb2+, and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two Pb2+, and one C4+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Pb2+, and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Pb2+, and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Pb2+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Pb2+, and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two Pb2+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7YbC4(O3F)4 by Materials Project

Na7YbC4(O3F)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to four O and two F atoms. There are a spread of Na–O bond distances ranging from 2.50–2.71 Å. There are one shorter (2.25 Å) and one longer (2.43 Å) Na–F bond lengths. In the second Na site, Na is bonded in a 7-coordinate geometry to five O and two F atoms. There are a spread of Na–O bond distances ranging from 2.46–2.95 Å. There are one shorter (2.24 Å) and one longer (2.26 Å) Na–F bond lengths. In the third Na site, Na is bonded in a 5-coordinate geometry to three O and two F atoms. There are a spread of Na–O bond distances ranging from 2.46–2.51 Å. There are one shorter (2.22 Å) and one longer (2.35 Å) Na–F bond lengths. In the fourth Na site, Na is bonded in a 6-coordinate geometry to four O and two F atoms. There are a spread of Na–O bond distances ranging from 2.39–2.80 Å. There are one shorter (2.31 Å) and one longer (2.32 Å) Na–F bond lengths. In the fifth Na site, Na is bonded to four O and two F atoms to form a mixture of distorted edge and corner-sharing NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Na–O bond distances ranging from 2.47–2.70 Å. There are one shorter (2.25 Å) and one longer (2.38 Å) Na–F bond lengths. In the sixth Na site, Na is bonded to four O and two F atoms to form a mixture of distorted edge and corner-sharing NaO4F2 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Na–O bond distances ranging from 2.40–2.63 Å. There are one shorter (2.26 Å) and one longer (2.36 Å) Na–F bond lengths. In the seventh Na site, Na is bonded in a 7-coordinate geometry to five O and two F atoms. There are a spread of Na–O bond distances ranging from 2.44–2.85 Å. Both Na–F bond lengths are 2.26 Å. Yb is bonded in a 7-coordinate geometry to five O and two F atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.66 Å. There are one shorter (2.18 Å) and one longer (2.20 Å) Yb–F bond lengths. There are four inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.28 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.29 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Na and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to three Na and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to one Na, one Yb, and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Na and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Na and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Na and one C atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Yb, and one C atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Na, one Yb, and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three Na and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to three Na and one C atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Na and one C atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Na, two equivalent Yb, and one C atom. There are four inequivalent F sites. In the first F site, F is bonded to four Na atoms to form corner-sharing FNa4 tetrahedra. In the second F site, F is bonded to four Na atoms to form corner-sharing FNa4 tetrahedra. In the third F site, F is bonded to three Na and one Yb atom to form corner-sharing FNa3Yb tetrahedra. In the fourth F site, F is bonded to three Na and one Yb atom to form corner-sharing FNa3Yb tetrahedra.

36 MATERIALS SCIENCE↗