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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nd4AlSi5(NO)7 by Materials Project

Nd4AlSi5(NO)7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a distorted pentagonal planar geometry to three N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.22–2.50 Å. There are one shorter (2.29 Å) and one longer (2.58 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.45–2.72 Å. There are a spread of Nd–O bond distances ranging from 2.40–2.61 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two N3- and five O2- atoms. There are one shorter (2.43 Å) and one longer (2.63 Å) Nd–N bond lengths. There are a spread of Nd–O bond distances ranging from 2.36–2.79 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.28–2.87 Å. There are one shorter (2.53 Å) and one longer (2.60 Å) Nd–O bond lengths. In the fifth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.38–2.47 Å. There are one shorter (2.55 Å) and one longer (2.91 Å) Nd–O bond lengths. In the sixth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.32–2.67 Å. There are a spread of Nd–O bond distances ranging from 2.31–2.65 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.55–2.70 Å. There are one shorter (2.37 Å) and one longer (2.46 Å) Nd–O bond lengths. In the eighth Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to three N3- and two O2- atoms. There are one shorter (2.35 Å) and two longer (2.50 Å) Nd–N bond lengths. There are one shorter (2.40 Å) and one longer (2.42 Å) Nd–O bond lengths. In the ninth Nd3+ site, Nd3+ is bonded in a 3-coordinate geometry to six N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.32–3.06 Å. There are one shorter (2.33 Å) and one longer (2.90 Å) Nd–O bond lengths. In the tenth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Nd–N bond distances ranging from 2.36–2.86 Å. In the eleventh Nd3+ site, Nd3+ is bonded in a 3-coordinate geometry to five N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.44–2.86 Å. There are one shorter (2.31 Å) and one longer (2.43 Å) Nd–O bond lengths. In the twelfth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of Nd–N bond distances ranging from 2.42–2.80 Å. The Nd–O bond length is 2.51 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a trigonal bipyramidal geometry to two N3- and three O2- atoms. There is one shorter (1.93 Å) and one longer (1.95 Å) Al–N bond length. There are a spread of Al–O bond distances ranging from 1.80–2.08 Å. In the second Al3+ site, Al3+ is bonded in a rectangular see-saw-like geometry to one N3- and three O2- atoms. The Al–N bond length is 2.00 Å. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the third Al3+ site, Al3+ is bonded in a 3-coordinate geometry to two N3- and one O2- atom. There is one shorter (1.93 Å) and one longer (1.94 Å) Al–N bond length. The Al–O bond length is 1.77 Å. There are fifteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted trigonal planar geometry to one N3- and two O2- atoms. The Si–N bond length is 1.78 Å. There is one shorter (1.67 Å) and one longer (1.70 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a trigonal bipyramidal geometry to two N3- and three O2- atoms. There is one shorter (1.78 Å) and one longer (1.87 Å) Si–N bond length. There are a spread of Si–O bond distances ranging from 1.72–1.77 Å. In the third Si4+ site, Si4+ is bonded to one N3- and five O2- atoms to form edge-sharing SiNO5 octahedra. The Si–N bond length is 1.87 Å. There are a spread of Si–O bond distances ranging from 1.76–1.86 Å. In the fourth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.74 Å) and one longer (1.80 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the fifth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.82 Å) and one longer (1.89 Å) Si–N bond length. The Si–O bond length is 1.70 Å. In the sixth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.71 Å) and one longer (1.93 Å) Si–N bond length. The Si–O bond length is 1.71 Å. In the seventh Si4+ site, Si4+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The Si–N bond length is 1.83 Å. The Si–O bond length is 1.71 Å. In the eighth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.65–1.71 Å. In the ninth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.73 Å. In the tenth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to one N3- and two O2- atoms. The Si–N bond length is 1.73 Å. There is one shorter (1.63 Å) and one longer (1.71 Å) Si–O bond length. In the eleventh Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to one N3- and two O2- atoms. The Si–N bond length is 1.74 Å. There is one shorter (1.64 Å) and one longer (1.70 Å) Si–O bond length. In the twelfth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share a cornercorner with one SiN2O2 tetrahedra and an edgeedge with one SiNO5 octahedra. There is one shorter (1.77 Å) and one longer (1.85 Å) Si–N bond length. Both Si–O bond lengths are 1.76 Å. In the thirteenth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to one N3- and two O2- atoms. The Si–N bond length is 1.76 Å. There is one shorter (1.67 Å) and one longer (1.69 Å) Si–O bond length. In the fourteenth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form corner-sharing SiN2O2 tetrahedra. There is one shorter (1.70 Å) and one longer (1.75 Å) Si–N bond length. There is one shorter (1.67 Å) and one longer (1.70 Å) Si–O bond length. In the fifteenth Si4+ site, Si4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Si–N bond distances ranging from 1.81–1.88 Å. There are a spread of Si–O bond distances ranging from 1.72–2.43 Å. There are twenty-one inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four Nd3+ and one Al3+ atom. In the third N3- site, N3- is bonded in a 6-coordinate geometry to three Nd3+, two N3-, and one O2- atom. Both N–N bond lengths are 1.48 Å. The N–O bond length is 2.72 Å. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to two Nd3+, one Si4+, and one N3- atom. The N–N bond length is 1.48 Å. In the fifth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Nd3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to three Nd3+, one Si4+, and one N3- atom. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to two Nd3+ and one Si4+ atom. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to three Nd3+, one Al3+, and one Si4+ atom. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to two Nd3+, one Si4+, and one N3- atom. In the tenth N3- site, N3- is bonded in a 2-coordinate geometry to three Nd3+ and one Si4+ atom. In the eleventh N3- site, N3- is bonded in a 4-coordinate geometry to one Nd3+, two Si4+, and one N3- atom. In the twelfth N3- site, N3- is bonded in a 2-coordinate geometry to two Nd3+, one Al3+, and one Si4+ atom. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom. In the fourteenth N3- site, N3- is bonded in a 1-coordinate geometry to two Nd3+, one Si4+, and one N3- atom. The N–N bond length is 1.50 Å. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to three Nd3+, one Si4+, and one N3- atom. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to two Nd3+, one Al3+, one Si4+, and one N3- atom. The N–N bond length is 1.55 Å. In the seventeenth N3- site, N3- is bonded in a distorted water-like geometry to one Nd3+ and two Si4+ atoms. In the eighteenth N3- site, N3- is bonded in a 2-coordinate geometry to three Nd3+, one Si4+, and one N3- atom. In the nineteenth N3- site, N3- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the twentieth N3- site, N3- is bonded in a 5-coordinate geometry to four Nd3+ and one Si4+ atom. In the twenty-first N3- site, N3- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nd3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+, one Si4+, and one N3- atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Nd3+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one Al3+, and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+ and two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Label-Free Profiling of up to 200 Single-Cell Proteomes per Day Using a Dual-Column Nanoflow Liquid Chromatography Platform

Single-cell proteomics (SCP) has great potential to advance biomedical research and personalized medicine. The sensitivity of such measurements increases with low-flow separations (<100 nL/min) due to improved ionization efficiency, but the time required for sample loading, column washing, and regeneration in these systems can lead to low measurement throughput and inefficient utilization of the mass spectrometer. Herein, we developed a two-column liquid chromatography (LC) system that dramatically increases the throughput of label-free SCP using two parallel subsystems to multiplex sample loading, online desalting, analysis, and column regeneration. The integration of MS1-based feature matching increased proteome coverage when short LC gradients were used. The high-throughput LC system was reproducible between the columns, with a 4% difference in median peptide abundance and a median CV of 18% across 100 replicate analyses of a single-cell-sized peptide standard. An average of 621, 774, 952, and 1622 protein groups were identified with total analysis times of 7, 10, 15, and 30 min, corresponding to a measurement throughput of 206, 144, 96, and 48 samples per day, respectively. When applied to single HeLa cells, we identified nearly 1000 protein groups per cell using 30 min cycles and 660 protein groups per cell for 15 min cycles. Finally, we explored the possibility of measuring cancer therapeutic targets with a pilot study comparing the K562 and Jurkat leukemia cell lines. This work demonstrates the feasibility of high-throughput label-free single-cell proteomics.

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

Crystal structure of elvitegravir Form II, C 23 H 23 ClFNO 5

The crystal structure of elvitegravir Form II has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Elvitegravir Form II crystallizes in space group P2 1 (#4) with a = 11.54842(7), b = 14.04367(5), c = 13.33333(8) Å, β = 90.0330(6)°, V = 2162.427(14) Å 3 , and Z = 4. The crystal structure consists of alternating layers of parallel molecules perpendicular to the b-axis. The mean planes of the oxoquinoline ring systems in molecules 1 and 2 are 1(22)-1 and -1(22)1. Between the stacks are layers of the halogenated phenyl rings. These exhibit herringbone stacking. In each molecule, the carboxylic acid group forms a strong intramolecular O–H∙∙∙O hydrogen bond to the nearby carbonyl group. The hydroxyl group of each molecule forms a strong hydrogen bond to the carbonyl group of the carboxylic acid of the other molecule. These O–H∙∙∙O hydrogen bonds link the molecules into dimers, with a graph set R2,2(18) > a > c. The powder pattern has been submitted to ICDD for inclusion in the Powder Diffraction File™ (PDF®).

36 MATERIALS SCIENCE↗
DOE OSTI2025

Tunable Crosslinked Ether Polymer Network Electrolytes for High‐Performance All‐Solid‐State Sodium Batteries

All-solid-state batteries (ASSBs) are critical for achieving high energy density and enhanced safety. Solid polymer electrolytes (SPEs) offer key advantages over other electrolytes, including improved safety, flexibility, and interfacial contact. Among the SPEs, ether-based polymers are widely studied due to their ease of processing and high ionic conductivity (σi) in the amorphous state. In this work, the introduction of poly(ethylene glycol) methyl ether methacrylate (PEGMEMA) into an SPE matrix composed of poly(ethylene glycol) diacrylate (PEGDA), poly(ethylene glycol) (PEG2k), and sodium bis(fluorosulfonyl)imide (NaFSI) salt is investigated to facilitate the formation of amorphous, high σ i SPEs through end-group engineering and polymer ratio optimization. PEGMEMA enhances structural integrity via crosslinking with PEGDA through its methacrylate group, while its methyl end group aids ion conduction. A 2:1:7 ratio of PEGDA:PEGMEMA:PEG2k exhibits a σi of 1.16 x 10 -4 S cm -1 and oxidative stability up to 4.4 V at 60 °C. A solid-state cell incorporating this SPE, a Na 2/3 Ni 1/3 Mn 2/3 O 2 (NM12) cathode, and a sodium-metal anode demonstrates excellent cycling stability, retaining over 80 % of its initial capacity for 150 cycles at 60 °C. The findings highlight the potential of end-group engineering in improving the electrochemical performance of SPEs.

25 ENERGY STORAGE↗
DOE OSTI2020

Materials Data on CaH14I10O7 by Materials Project

Ca(H2O)7(I)10 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twenty hydriodic acid molecules and two Ca(H2O)7 clusters. In each Ca(H2O)7 cluster, Ca2+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.45 Å. There are fourteen inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the thirteenth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourteenth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H+0.71+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H+0.71+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H+0.71+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H+0.71+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H+0.71+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H+0.71+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H+0.71+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCa10(PO4)7 by Materials Project

CsCa10(PO4)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Cs1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.87–3.28 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.32 Å) and three longer (2.34 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.98 Å. In the third 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 2.37–2.85 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.98 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to three equivalent Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, three Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, three Ca2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two Ca2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Shifts in the swine nasal microbiota following Bordetella bronchiseptica challenge in a longitudinal study

Bordetella bronchiseptica is a widespread, highly infectious bacterial pathogen that causes respiratory disease in swine and increases the severity of respiratory infections caused by other viral or bacterial pathogens. However, the impact of B. bronchiseptica infection on the swine respiratory microbiota has not been thoroughly investigated. Here, we aim to assess the influence of B. bronchiseptica infection on the community structure and abundance of members of the swine nasal microbiota. To do so, the nasal microbiota of a non-infected control group and a group infected with B. bronchiseptica (BB group) were characterized prior to B. bronchiseptica strain KM22 challenge (day 0) and on selected days in the weeks following B. bronchiseptica challenge (days 1, 3, 7, 10, 14, 21, 36, and 42). Bordetella bronchiseptica was cultured from nasal samples of the BB group to assess nasal colonization. The results showed that B. bronchiseptica colonization did not persistently affect the nasal bacterial diversity of either of the treatment groups (alpha diversity). However, the bacterial community structures (beta diversity) of the two treatment groups significantly diverged on day 7 when peak colonization levels of B. bronchiseptica were detected. This divergence continued through the last sampling time point. In addition, Pasteurella, Pasteurellaceae (unclassified), Mycoplasma, Actinobacillus, Streptococcus, Escherichia-Shigella, and Prevotellaceae (unclassified) showed increased abundances in the BB group relative to the control group at various time points. This study revealed that B. bronchiseptica colonization can disturb the upper respiratory tract microbiota, and further research is warranted to assess how these disturbances can impact susceptibility to secondary infections by other respiratory pathogens.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on Ba9LiSi10C(ClO4)7 by Materials Project

LiBa9Si10C(O4Cl)7 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra. There is two shorter (1.93 Å) and two longer (1.99 Å) Li–O bond length. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.61–3.27 Å. The Ba–Cl bond length is 3.53 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.38 Å. There are a spread of Ba–Cl bond distances ranging from 3.12–3.51 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to five O2- and five Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.12 Å. There are a spread of Ba–Cl bond distances ranging from 3.00–3.54 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Ba–O bond lengths are 2.79 Å. There are a spread of Ba–Cl bond distances ranging from 3.31–3.52 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. 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. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ba2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+, three Ba2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, two equivalent Ba2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Ba2+ atoms to form face-sharing ClBa5 square pyramids. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Ba2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to five Ba2+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1984

Substituent effects on the electrical conductivities of the phenazine derivatives

The and/or photoconductivities of 16 substituted phenazines having methoxy, hydroxy, chloro, nitro, amino or t-butyl group at 1-, 2-, 1, 6- or 2,7- positions of the phenazine ring measured by using the surface type cells. The energy gaps of the dark conductivities in the range 2.0 to 2.3 were independent of the kinds and the positions of the substituent groups, although the photo-absorption wavelength of the evaporated films changed with them. No correlation between photoconductivity and fluorescence was observed. The photocurrent was affected by the position of the substituents; namely, the photocurrents of the 1,6-di-substituted phenazines. When the substituent at 1,6-positions was hydroxy or amino group, however, the photocurrents decreased. The photocurrents decreased drastically in the presence of oxygen.

Sugimoto, A.↗
DOE OSTI2020

Materials Data on KCa9Mg(PO4)7 by Materials Project

Ca9MgK(PO4)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.33 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.99 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 2.40–2.74 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.94 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.13 Å) Mg–O bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, three Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mg2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mg2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, three Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCa10(PO4)7 by Materials Project

Ca10K(PO4)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.24 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.29 Å) and three longer (2.32 Å) Ca–O bond lengths. 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 2.38–2.84 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.55 Å. In the fourth 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 2.40–2.73 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three equivalent Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

S-PLUS DR1 galaxy clusters and groups catalogue using PzWav

ABSTRACT We present a catalogue of 4499 groups and clusters of galaxies from the first data release of the multi-filter (5 broad, 7 narrow) Southern Photometric Local Universe Survey (S-PLUS). These groups and clusters are distributed over 273 deg2 in the Stripe 82 region. They are found using the PzWav algorithm, which identifies peaks in galaxy density maps that have been smoothed by a cluster scale difference-of-Gaussians kernel to isolate clusters and groups. Using a simulation-based mock catalogue, we estimate the purity and completeness of cluster detections: at S/N > 3.3, we define a catalogue that is 80 per cent pure and complete in the redshift range 0.1 < z < 0.4, for clusters with M200 > 1014 M⊙. We also assessed the accuracy of the catalogue in terms of central positions and redshifts, finding scatter of σR = 12 kpc and σz = 8.8 × 10−3, respectively. Moreover, less than 1 per cent of the sample suffers from fragmentation or overmerging. The S-PLUS cluster catalogue recovers ∼80 per cent of all known X-ray and Sunyaev-Zel’dovich selected clusters in this field. This fraction is very close to the estimated completeness, thus validating the mock data analysis and paving an efficient way to find new groups and clusters of galaxies using data from the ongoing S-PLUS project. When complete, S-PLUS will have surveyed 9300 deg2 of the sky, representing the widest uninterrupted areas with narrow-through-broad multi-band photometry for cluster follow-up studies.

Astronomy & Astrophysics↗
DOE OSTI2020

Materials Data on Ho6(Ga3Co)7 by Materials Project

Ho6(CoGa3)7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six Co and twelve Ga atoms. There are four shorter (3.23 Å) and two longer (3.36 Å) Ho–Co bond lengths. There are a spread of Ho–Ga bond distances ranging from 3.08–3.27 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to one Co and eleven Ga atoms. The Ho–Co bond length is 3.00 Å. There are a spread of Ho–Ga bond distances ranging from 2.90–3.21 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Ho and eight equivalent Ga atoms to form face-sharing CoHo4Ga8 cuboctahedra. All Co–Ga bond lengths are 2.81 Å. In the second Co site, Co is bonded in a 7-coordinate geometry to two equivalent Ho and seven Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.39–2.47 Å. In the third Co site, Co is bonded in a 7-coordinate geometry to two equivalent Ho and seven Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.41–2.55 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to three Ho, two equivalent Co, and three Ga atoms. There are two shorter (2.81 Å) and one longer (2.97 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Ho, four equivalent Co, and four equivalent Ga atoms to form face-sharing GaHo4Ga4Co4 cuboctahedra. All Ga–Ga bond lengths are 2.73 Å. In the third Ga site, Ga is bonded in a distorted pentagonal planar geometry to two equivalent Ho and three Co atoms. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to three Ho, two equivalent Co, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.95 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, four equivalent Co, and four Ga atoms. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four Ho, two Co, and four Ga atoms. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Ho, two equivalent Co, and four Ga atoms. Both Ga–Ga bond lengths are 2.69 Å.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Identification of Primitive Unequilibrated Ordinary Chondrites from Four Antarctic Dense Collections Areas (EET, GRO, LEW, and MET)

Unequilibrated ordinary chondrites (UOC) typically contain metal [1], primitive chondrules [2], pre-solar grains [3], organics [4], nebular materials in matrix [5], and isotopic records of early solar system processes [6], and are thus scientifically valuable samples that provide important information about the early solar system. UOCs from dense collection areas (DCA) like in the Transantarctic Mtns. pose several specific challenges. First, they are commonly part of large pairing groups for which preliminary studies are followed up by detailed studies that reveal differences among the pairs (e.g., [7,8]). Second, subsequent visits to the DCA identify and recover new members of the pairing group. Thus over time, the pairing groups must be re-assessed as new information becomes available for existing and new members of the larger pairing groups. Given the suggestion that many samples in these groups could be more primitive than L3.4 (e.g., [7]), we have undertaken a survey of 103 chondrites. Here we report olivine analyses from Type II (FeO-rich) chondrules with a goal of identifying primitive (<L3.20) UOCs using the Cr in olivine approach [9]. In the process of the detailed work, we identified 22 samples of petrologic grade 3.2 or lower that were previously unrecognized. Pairing relations of L3.x chondrites in these 3 areas are accordingly re-assessed.

chondrite↗
DOE OSTI2020

Materials Data on NaCa10(PO4)7 by Materials Project

Ca10Na(PO4)7 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to six O2- atoms. There are three shorter (2.48 Å) and three longer (2.98 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to six O2- atoms. There are three shorter (2.50 Å) and three longer (2.99 Å) Na–O bond lengths. There are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–3.00 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 2.41–2.70 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.53 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.53 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.26 Å) and three longer (2.31 Å) Ca–O bond lengths. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.27 Å) and three longer (2.30 Å) Ca–O bond lengths. In the seventh 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 2.37–2.81 Å. In the eighth 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 2.38–2.81 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Ca2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Mild Hydrothermal Crystal Growth of Two Luminescing Uranyl Phosphates Exhibiting an Autunite-Type Sheet Structure

Two new layered uranyl phosphate compounds, K(UO 2 )PO 4 (H 2 O) 3 and Na(UO 2 )PO 4 (H 2 O) 1.52 , crystallizing in an autunite-type sheet structure, were successfully synthesized as both single-crystals and polycrystalline powders under mild hydrothermal conditions. The compound K(UO 2 )PO 4 (H 2 O) 3 crystallizes in the tetragonal crystal system with the space group P4/ncc, exhibiting lattice parameters of a = b = 6.99320(7) Å and c = 17.8389(3) Å. Similarly, Na(UO 2 )PO 4 (H 2 O) 1.52 also crystallizes in the tetragonal crystal system, however, in the space group P4/nmm and exhibits lattice parameters of a = b = 6.9787 Å and c = 8.6303(17) Å. Both compounds adopt layered structures, a characteristic feature of uranyl phosphates, and exhibit intense green fluorescence typical for uranyl-containing materials. As a result, the infrared spectroscopy, photoluminescence, and scintillation properties of these compounds were investigated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Terminal weather information management

Since the mid-1960's, microburst/windshear events have caused at least 30 aircraft accidents and incidents and have killed more than 600 people in the United States alone. This study evaluated alternative means of alerting an airline crew to the presence of microburst/windshear events in the terminal area. Of particular interest was the relative effectiveness of conventional and data link ground-to-air transmissions of ground-based radar and low-level windshear sensing information on microburst/windshear avoidance. The Advanced Concepts Flight Simulator located at Ames Research Center was employed in a line oriented simulation of a scheduled round-trip airline flight from Salt Lake City to Denver Stapleton Airport. Actual weather en route and in the terminal area was simulated using recorded data. The microburst/windshear incident of July 11, 1988 was re-created for the Denver area operations. Six experienced airline crews currently flying scheduled routes were employed as test subjects for each of three groups: (1) A baseline group which received alerts via conventional air traffic control (ATC) tower transmissions; (2) An experimental group which received alerts/events displayed visually and aurally in the cockpit six miles (approx. 2 min.) from the microburst event; and (3) An additional experimental group received displayed alerts/events 23 linear miles (approx. 7 min.) from the microburst event. Analyses of crew communications and decision times showed a marked improvement in both situation awareness and decision-making with visually displayed ground-based radar information. Substantial reductions in the variability of decision times among crews in the visual display groups were also found. These findings suggest that crew performance will be enhanced and individual differences among crews due to differences in training and prior experience are significantly reduced by providing real-time, graphic display of terminal weather hazards.

Lee, Alfred T.↗
DOE OSTI2020

Materials Data on Nd4AlSi5(NO)7 by Materials Project

Nd4AlSi5(NO)7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to two N3- and three O2- atoms. There are one shorter (2.31 Å) and one longer (2.57 Å) Nd–N bond lengths. There are a spread of Nd–O bond distances ranging from 2.35–2.46 Å. In the second Nd3+ site, Nd3+ is bonded to four N3- and one O2- atom to form distorted NdN4O square pyramids that share a cornercorner with one SiNO5 octahedra, a cornercorner with one AlN2O2 tetrahedra, and corners with two SiN3O tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Nd–N bond distances ranging from 2.30–2.76 Å. The Nd–O bond length is 2.34 Å. In the third Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.36 Å) and one longer (2.86 Å) Nd–N bond lengths. There are a spread of Nd–O bond distances ranging from 2.15–2.56 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to two N3- and three O2- atoms. There are one shorter (2.44 Å) and one longer (2.58 Å) Nd–N bond lengths. There are a spread of Nd–O bond distances ranging from 2.19–2.59 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to one N3- and three O2- atoms. The Nd–N bond length is 2.32 Å. There are a spread of Nd–O bond distances ranging from 2.38–2.44 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to three N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.41–2.64 Å. There are one shorter (2.42 Å) and one longer (2.48 Å) Nd–O bond lengths. In the seventh Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.37–2.94 Å. There are one shorter (2.36 Å) and two longer (2.40 Å) Nd–O bond lengths. In the eighth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.46–2.72 Å. There are one shorter (2.39 Å) and one longer (2.51 Å) Nd–O bond lengths. In the ninth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.32–2.81 Å. There are a spread of Nd–O bond distances ranging from 2.32–2.95 Å. In the tenth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Nd–N bond distances ranging from 2.35–2.77 Å. The Nd–O bond length is 2.54 Å. In the eleventh Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Nd–N bond distances ranging from 2.28–2.88 Å. The Nd–O bond length is 2.30 Å. In the twelfth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.41–2.77 Å. There are one shorter (2.30 Å) and one longer (2.51 Å) Nd–O bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted trigonal bipyramidal geometry to two N3- and three O2- atoms. There is one shorter (1.88 Å) and one longer (1.93 Å) Al–N bond length. There are a spread of Al–O bond distances ranging from 1.80–2.20 Å. In the second Al3+ site, Al3+ is bonded to one N3- and four O2- atoms to form AlNO4 trigonal bipyramids that share corners with two SiN3O tetrahedra and an edgeedge with one SiN3O tetrahedra. The Al–N bond length is 1.88 Å. There are a spread of Al–O bond distances ranging from 1.74–1.98 Å. In the third Al3+ site, Al3+ is bonded to two N3- and two O2- atoms to form AlN2O2 tetrahedra that share a cornercorner with one NdN4O square pyramid, corners with two SiN3O tetrahedra, and an edgeedge with one SiNO5 octahedra. There is one shorter (1.84 Å) and one longer (1.93 Å) Al–N bond length. There is one shorter (1.78 Å) and one longer (1.80 Å) Al–O bond length. There are fifteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two N3- and three O2- atoms to form corner-sharing SiN2O3 trigonal bipyramids. There is one shorter (1.79 Å) and one longer (1.86 Å) Si–N bond length. There are a spread of Si–O bond distances ranging from 1.70–1.82 Å. In the second Si4+ site, Si4+ is bonded to one N3- and five O2- atoms to form SiNO5 octahedra that share a cornercorner with one NdN4O square pyramid and an edgeedge with one AlN2O2 tetrahedra. The Si–N bond length is 1.86 Å. There are a spread of Si–O bond distances ranging from 1.73–1.98 Å. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one NdN4O square pyramid, a cornercorner with one AlN2O2 tetrahedra, and corners with two SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.75 Å. The Si–O bond length is 1.79 Å. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to three N3- and one O2- atom. There are a spread of Si–N bond distances ranging from 1.70–1.80 Å. The Si–O bond length is 1.69 Å. In the fifth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.70 Å) and one longer (1.91 Å) Si–N bond length. The Si–O bond length is 1.71 Å. In the sixth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form distorted SiN3O tetrahedra that share a cornercorner with one SiN3O tetrahedra, a cornercorner with one SiN2O3 trigonal bipyramid, and an edgeedge with one AlNO4 trigonal bipyramid. There is two shorter (1.75 Å) and one longer (1.90 Å) Si–N bond length. The Si–O bond length is 1.64 Å. In the seventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with two SiN3O tetrahedra and a cornercorner with one AlNO4 trigonal bipyramid. There are a spread of Si–N bond distances ranging from 1.71–1.82 Å. The Si–O bond length is 1.66 Å. In the eighth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.74 Å) and one longer (1.76 Å) Si–N bond length. The Si–O bond length is 1.69 Å. In the ninth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.70 Å) and one longer (1.77 Å) Si–N bond length. The Si–O bond length is 1.64 Å. In the tenth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two N3- and one O2- atom. There is one shorter (1.70 Å) and one longer (1.76 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the eleventh Si4+ site, Si4+ is bonded to one N3- and three O2- atoms to form SiNO3 tetrahedra that share a cornercorner with one NdN4O square pyramid, a cornercorner with one AlN2O2 tetrahedra, a cornercorner with one SiN3O tetrahedra, and a cornercorner with one AlNO4 trigonal bipyramid. The Si–N bond length is 1.72 Å. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. In the twelfth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the thirteenth Si4+ site, Si4+ is bonded in a see-saw-like geometry to two N3- and two O2- atoms. There is one shorter (1.76 Å) and one longer (1.93 Å) Si–N bond length. There is one shorter (1.68 Å) and one longer (1.89 Å) Si–O bond length. In the fourteenth Si4+ site, Si4+ is bonded in a see-saw-like geometry to two N3- and two O2- atoms. There is one shorter (1.86 Å) and one longer (1.97 Å) Si–N bond length. There is one shorter (1.70 Å) and one longer (1.81 Å) Si–O bond length. In the fifteenth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to one N3- and two O2- atoms. The Si–N bond length is 1.95 Å. There is one shorter (1.66 Å) and one longer (1.67 Å) Si–O bond length. There are twenty-one inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two Nd3+ and two Si4+ atoms. In the second N3- site, N3- is bonded to three Nd3+ and one Si4+ atom to form distorted corner-sharing NNd3Si tetrahedra. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Nd3+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two Nd3+, one Si4+, and one N3- atom. The N–N bond length is 1.60 Å. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Nd3+, one Al3+, and one Si4+ atom. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to one Nd3+, two Si4+, and one N3- atom. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to one Nd3+, one Al3+, one Si4+, and one N3- atom. The N–N bond length is 1.52 Å. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to one Nd3+ and two Si4+ atoms. In the ninth N3- site, N3- is bonded in a distorted single-bond geometry to two Nd3+, one Si4+, and one N3- atom. In the tenth N3- site, N3- is bonded in a 3-coordinate geometry to two Nd3+, one Al3+, and one Si4+ atom. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to three Nd3+, one Al3+, and one Si4+ atom. In the twelfth N3- site, N3- is bonded in a 4-coordinate geometry to two Nd3+, one Si4+, and one N3- atom. The N–N bond length is 1.50 Å. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to two Si4+ and one N3- atom. In the fourteenth N3- site, N3- is bonded in a 4-coordinate geometry to three Nd3+ and one N3- atom. The N–N bond length is 1.45 Å. In the fifteenth N3- site, N3- is bonded in a 2-coordinate geometry to one Nd3+, two Si4+, and one N3- atom. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to two Nd3+ and two Si4+ atoms. In the seventeenth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Nd3+ and two Si4+ atoms. In the eighteenth N3- site, N3- is bonded in a 2-coordinate geometry to one Nd3+ and two Si4+ atoms. In the nineteenth N3- site, N3- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the twentieth N3- site, N3- is bonded in a distorted water-like geometry to two Nd3+, one Al3+, and one Si4+ atom. In the twenty-first N3- site, N3- is bonded to three Nd3+ and one Si4+ atom to form distorted corner-sharing NNd3Si tetrahedra. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nd3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to on

36 MATERIALS SCIENCE↗