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At least 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

One-Dimensional Quaternary and Penternary Alkali Rare Earth Thiophosphates Obtained via Alkali Halide Flux Crystal Growth

Single crystals of nine new quaternary and penternary rare earth containing thiophosphates, Cs 2 KLn(PS 4 ) 2 , Rb 3-x Na x Ln(PS 4 ) 2 (Ln = La, Nd), Rb 2 NaNd(PS 4 ) 2 , Cs 3 La(PS 4 ) 2 , Rb 3 Gd(PS 4 ) 2 , and Cs 5 NaLn 2 (PS 4 ) 4 (Ln = Gd, Tb), were grown in alkali halide eutectic fluxes. All title compounds were structurally characterized by single crystal X-ray diffraction and were found to crystallize in pseudo-one-dimensional structure types, reminiscent of those found for other known alkali rare earth thiophosphates, in a variety of space groups including monoclinic P2 1 /c, P2 1 /m, P2 1 , and orthorhombic Ccca. The crystal structures of the reported compounds are characterized by the formation of complex one-dimensional [(Ln(PS 4 ) 2 )3–] and [(Ln 2 (PS 4 ) 4 ) 6– ] anionic chains that run along the crystallographic α-axis in Cs 2 KLn(PS 4 ) 2 , Rb 3-x NaxLn(PS 4 ) 2 (Ln = La, Nd) and Rb 2 NaNd(PS 4 ) 2 , b-axis in Cs 3 La(PS 4 ) 2 and Rb 3 Gd(PS 4 ) 2 , and c-axis in Cs 5 NaLn 2 (PS 4 ) 4 (Ln = Gd, Tb). Cs 2 KLn(PS 4 ) 2 , Rb 3-x Na x Ln(PS 4 ) 2 (Ln = La, Nd), Rb 2 NaNd(PS 4 ) 2 , Rb 3 Gd(PS 4 ) 2 , and Cs 3 La(PS 4 ) 2 feature two crystallographically unique thiophosphate tetrahedra that face- and edge-share with the LnS x polyhedra forming infinite one-dimensional zigzag-like chains. This unusual face-sharing or face-grafting coordination mode of the thiophosphate group is however absent in Cs 5 NaLn 2 (PS 4 ) 4 (Ln = Gd, Tb), which exhibit only one unique phosphorus site. The magnetic susceptibility and the field-dependent magnetization were measured for Rb 2 NaNd(PS 4 ) 2 and Cs 2 KNd(PS 4 ) 2 which were found to be paramagnetic over the entire 2–300 K temperature range. Finally, optical properties of Cs 2 KNd(PS 4 ) 2 and Rb 2.65 Na 0.35 La(PS 4 ) 2 were measured by UV–vis diffuse reflectance spectrometry which revealed numerous weak absorption bands in the 300–900 nm range characteristic of the f–f electronic transitions in Nd 3+ ; Rb 2.65 Na 0.35 La(PS 4 ) 2 was found to be a semiconductor with a direct band gap of 3.60 eV.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Structure–function characterization of three human antibodies targeting the vaccinia virus adhesion molecule D8

Vaccinia virus (VACV) envelope protein D8 is one of three glycosaminoglycan adhesion molecules and binds to the linear polysaccharide chondroitin sulfate (CS). D8 is also a target for neutralizing antibody responses that are elicited by the smallpox vaccine, which has enabled the first eradication of a human viral pathogen and is a useful model for studying antibody responses. However, to date, VACV epitopes targeted by human antibodies have not been characterized at atomic resolution. Here in this paper, we characterized the binding properties of several human anti-D8 antibodies and determined the crystal structures of three VACV-mAb variants, VACV-66, VACV-138, and VACV-304, separately bound to D8. Although all these antibodies bound D8 with high affinity and were moderately neutralizing in the presence of complement, VACV-138 and VACV-304 also fully blocked D8 binding to CS-A, the low affinity ligand for D8. VACV-138 also abrogated D8 binding to the high-affinity ligand CS-E, but we observed residual CS-E binding was observed in the presence of VACV-304. Analysis of the VACV-138– and VACV-304–binding sites along the CS-binding crevice of D8, combined with different efficiencies of blocking D8 adhesion to CS-A and CS-E allowed us to propose that D8 has a high- and low-affinity CS-binding region within its central crevice. The crevice is amenable to protein engineering to further enhance both specificity and affinity of binding to CS-E. Finally, a wild-type D8 tetramer specifically bound to structures within the developing glomeruli of the kidney, which express CS-E. We propose that through structure-based protein engineering, an improved D8 tetramer could be used as a potential diagnostic tool to detect expression of CS-E, which is a possible biomarker for ovarian cancer.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Ducted Fuel Injection And Cooled Spray Technologies For Particulate Control In Heavy-duty Diesel Engines (Final Report)

Cooled Spray (CS) and Ducted Fuel Injection (DFI) are in-cylinder technologies for diesel engines that can reduce particulate matter and soot emissions and data has been published showing that these technologies can reduce soot emissions by 75-100% for some engines at some operating conditions. However, little is known about scaling the devices for engine size. Additionally, the performance of either technology over the engine duty cycle has not been explored. This project addresses both of these points through single-cylinder engine investigations. The objectives of this project are to provide details about dimensional scaling of these devices and to demonstrate 75% PM reduction over a range of operating conditions on a single-cylinder engine. Two engines were used for this project: a 125mm bore optically accessible engine at Sandia National Laboratories and a 168mm bore metal engine at Southwest Research Institute. The optical engine was used to study the performance of DFI and CS inserts for a large injector orifice diameter injector that is characteristic of a locomotive engine and to perform scaling studies for DFI. The metal engine was used to perform scaling and alignment studies for CS and to evaluate the technology for both EGR and non-EGR engines over the engine operating map. Modifications were required for both engines to accept the prototype inserts being tested. The optical engine required a new fuel injector, cylinder head and piston so that tests could be run at the pressures and engine speeds required. Additionally, a novel rotating stage was designed for the optical engine to simplify alignment of the modules. The metal engine required a modified cylinder head to accept CS inserts and a modified piston to provide additional space around the fuel injector for the CS inserts. Tests on the optical engine showed that DFI reduces PM emissions for both small injector orifices (0.170mm diameter) and large injector orifices (0.290mm). For high load testing, the DFI modules were not as effective as at low load testing, but it was acknowledged that minimal geometric optimization was performed and more improvements may be possible. Comparing DFI to CS and conventional diesel combustion (CDC), DFI performed better than CS or CDC. The CS geometries used in these studies may not be ideal for that engine and additional modifications likely would improve performance. Tests on the metal engine showed PM reductions as high has 80% at some operating conditions with duty-cycle PM reductions of ~50% for EGR and non-EGR configurations. The CS testing on the metal engine showed that chamfering of the fuel passage inlet either through hydro-erosion or mechanical grinding provided significant improvements in the PM reduction capabilities of the insert. Additionally, alignment sensitivities were explored and the data show that the tolerance to misalignment is approximately 0.05 to 0.1mm for the inserts that were studied here. Air-fuel ratio was shown to be important in the effectiveness of the CS inserts. In several tests, it was shown that the CS inserts are more effective at reducing the PM for high-AFR operating conditions compared to low AFR conditions. In summary, multiple designs were evaluated on both engines. It was found that for the conditions and configurations studied here, a fuel passage diameter of ~2.5mm performed best overall. Significant duty-cycle PM reductions are possible using these technologies and sensitivities to AFR, alignment fuel passage diameter and inlet fuel passage shaping were explored and are reported here. More PM reduction may be possible with improved geometric design and attention to alignment practices.

02 PETROLEUM↗
DOE OSTI2025

Ion Exchange Processing of AW-105 Hanford Tank Waste through Crystalline Silicotitanate in a Staged 2- then 3-Column System

The Hanford Site stores an estimated 56 million gallons of mixed radioactive and chemically hazardous waste in large underground tanks. In support of the Direct Feed Low-Activity Waste (DFLAW) Program for expediting Hanford tank waste supernate treatment, laboratory-scale ion exchange processing using prototypic unit operations was conducted on AW-105 tank waste at the Pacific Northwest National Laboratory Radiochemical Processing Laboratory. This report describes the small-scale ion exchange testing with 9.2 L of diluted and filtered supernate from Tank 241-AW-105 (hereafter referred to as AW-105) at 16 °C (62 °F). One of the waste acceptance criteria (WAC) for the Waste Treatment Plant (WTP) Low-Activity Waste Facility is that the waste must contain less than 3.18×10 -5 Ci 137 Cs per mole of Na. For the AW-105 tank waste to meet this criterion, only 0.225% of the influent 137 Cs concentration may be delivered to the WTP; this requires a Cs decontamination factor of 445. Testing with AW-105 matched current Tank Side Cesium Removal (TSCR) facility prototypic operations where a lead-lag configuration was used until the lag column reached the WAC limit, then a polish column was brought online for continued processing in a lead-lag-polish column configuration. Feed was processed at 1.9 bed volumes (BVs) per hour; the flowrate, in terms of contact time with the crystalline silicotitanate (CST) bed, matched the expected flowrate at TSCR. The Cs-decontaminated product was retained for vitrification testing (to be reported separately). The lead column reached 83% Cs breakthrough after processing ~1500 BVs of feed; the 50% Cs breakthrough was interpolated from the breakthrough data and occurred at 1041 BVs. Despite the AW-105 having a significantly higher K concentration (0.55 M compared to 0.10 M), testing compared to previous AP-107 ion exchange column testing at 16 °C showed no difference in BVs processed to reach the WAC on the lead column and only an approximate ~20 BV decrease in volume processed to reach the WAC limit on the lag column. The negligible differences in capacity despite the 5x concentration differences in K was determined to be due to the significantly lower NO3 concentration in the AW-105 supernate compared to the AP-107 tank waste matrix. A comparison in breakthrough curves for the two tests also indicated slightly faster kinetic behavior in the AW-105, with the variations in feed matrices (lower NO3 concentration) likely responsible for the deviation. The Cs effluent from the lag column reached the WAC limit after processing 772 BVs. Anticipating this breakthrough point, the polish column was preemptively installed around 675 BVs. Cs breakthrough from the lag column began at 300 BVs, reaching 1.10×10 1 µCi/mL, or 14.13 % Cs breakthrough, after processing all 1500 BVs of feed. The polish column processed nominally 830 BVs and reached 2.10×10 -1 µCi/mL, or 0.27 % Cs breakthrough at the conclusion of the test. Table S.1 and Figure S.1 summarize the observed column performance and relevant Cs loading characteristics.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Materials Data on Cs2LiMnO4 by Materials Project

Cs2LiMnO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.22 Å. In the second Cs site, Cs is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.21 Å. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra and an edgeedge with one MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. Mn is bonded to four O atoms to form MnO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.72–1.74 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two Cs, one Li, and one Mn atom. In the second O site, O is bonded in a distorted L-shaped geometry to four Cs, one Li, and one Mn atom. In the third O site, O is bonded in a distorted L-shaped geometry to four Cs, one Li, and one Mn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Sn23 by Materials Project

Cs4Sn23 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to twelve Sn atoms. There are eight shorter (4.29 Å) and four longer (4.50 Å) Cs–Sn bond lengths. In the second Cs site, Cs is bonded in a 8-coordinate geometry to twenty Sn atoms. There are eight shorter (4.06 Å) and twelve longer (4.19 Å) Cs–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to three Cs and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.94–3.01 Å. In the second Sn site, Sn is bonded to four equivalent Cs and four equivalent Sn atoms to form a mixture of distorted corner and edge-sharing SnCs4Sn4 tetrahedra. In the third Sn site, Sn is bonded in a distorted pentagonal planar geometry to one Cs and four Sn atoms. The Sn–Sn bond length is 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5In3As4 by Materials Project

Cs5In3As4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.62–3.90 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.72–4.13 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.83–4.27 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.64–3.85 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.75–4.20 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.59–4.07 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.74–4.13 Å. In the eighth Cs1+ site, Cs1+ is bonded to five As3- atoms to form distorted CsAs5 trigonal bipyramids that share corners with six InAs4 tetrahedra, an edgeedge with one InAs4 tetrahedra, and an edgeedge with one CsAs5 trigonal bipyramid. There are a spread of Cs–As bond distances ranging from 3.77–4.04 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.68–4.01 Å. In the tenth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three As3- atoms. There are a spread of Cs–As bond distances ranging from 3.61–3.76 Å. There are six inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with four equivalent CsAs5 trigonal bipyramids and edges with two equivalent InAs4 tetrahedra. There are a spread of In–As bond distances ranging from 2.73–2.80 Å. In the second In+2.33+ site, In+2.33+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are two shorter (2.92 Å) and one longer (3.01 Å) In–As bond lengths. In the third In+2.33+ site, In+2.33+ is bonded to four As3- atoms to form edge-sharing InAs4 tetrahedra. There are a spread of In–As bond distances ranging from 2.73–2.82 Å. In the fourth In+2.33+ site, In+2.33+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.78–2.84 Å. In the fifth In+2.33+ site, In+2.33+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.77–2.90 Å. In the sixth In+2.33+ site, In+2.33+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with two equivalent CsAs5 trigonal bipyramids, edges with two equivalent InAs4 tetrahedra, and an edgeedge with one CsAs5 trigonal bipyramid. There are a spread of In–As bond distances ranging from 2.72–2.79 Å. There are eight inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to six Cs1+ and three In+2.33+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to seven Cs1+ and two In+2.33+ atoms. In the third As3- site, As3- is bonded in a 2-coordinate geometry to seven Cs1+ and two In+2.33+ atoms. In the fourth As3- site, As3- is bonded in a 7-coordinate geometry to six Cs1+ and three In+2.33+ atoms. In the fifth As3- site, As3- is bonded in a 8-coordinate geometry to five Cs1+ and three In+2.33+ atoms. In the sixth As3- site, As3- is bonded in a 7-coordinate geometry to four Cs1+ and three In+2.33+ atoms. In the seventh As3- site, As3- is bonded in a 9-coordinate geometry to seven Cs1+ and two In+2.33+ atoms. In the eighth As3- site, As3- is bonded in a 8-coordinate geometry to five Cs1+ and three In+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2MnTe2 by Materials Project

Cs2MnTe2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to one Cs1+, two Mn2+, and one Te2- atom. The Cs–Cs bond length is 3.28 Å. Both Cs–Mn bond lengths are 2.92 Å. The Cs–Te bond length is 3.40 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to one Cs1+ and three Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.28–4.22 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to one Cs1+ and three Te2- atoms. The Cs–Cs bond length is 3.33 Å. There are one shorter (3.29 Å) and two longer (4.20 Å) Cs–Te bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to one Cs1+, two Mn2+, and one Te2- atom. Both Cs–Mn bond lengths are 2.89 Å. The Cs–Te bond length is 3.45 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a rectangular see-saw-like geometry to two Cs1+ and two Te2- atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Mn–Te bond lengths. In the second Mn2+ site, Mn2+ is bonded in a rectangular see-saw-like geometry to two Cs1+ and two Te2- atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Mn–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Cs1+ and two Mn2+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to one Cs1+ and two Mn2+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on CsRuN2 by Materials Project

CsRuN2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are a spread of Cs–N bond distances ranging from 3.52–3.67 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are a spread of Cs–N bond distances ranging from 3.52–3.67 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are a spread of Cs–N bond distances ranging from 3.51–3.66 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are a spread of Cs–N bond distances ranging from 3.51–3.67 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are a spread of Cs–N bond distances ranging from 3.52–3.67 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are a spread of Cs–N bond distances ranging from 3.53–3.67 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are a spread of Cs–N bond distances ranging from 3.52–3.67 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are a spread of Cs–N bond distances ranging from 3.52–3.66 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are a spread of Cs–N bond distances ranging from 3.56–3.64 Å. In the tenth Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are a spread of Cs–N bond distances ranging from 3.56–3.65 Å. There are ten inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to four N3- atoms to form corner-sharing RuN4 tetrahedra. All Ru–N bond lengths are 1.87 Å. In the second Ru5+ site, Ru5+ is bonded to four N3- atoms to form corner-sharing RuN4 tetrahedra. All Ru–N bond lengths are 1.87 Å. In the third Ru5+ site, Ru5+ is bonded to four N3- atoms to form corner-sharing RuN4 tetrahedra. There is three shorter (1.87 Å) and one longer (1.88 Å) Ru–N bond length. In the fourth Ru5+ site, Ru5+ is bonded to four N3- atoms to form corner-sharing RuN4 tetrahedra. All Ru–N bond lengths are 1.87 Å. In the fifth Ru5+ site, Ru5+ is bonded to four N3- atoms to form corner-sharing RuN4 tetrahedra. All Ru–N bond lengths are 1.87 Å. In the sixth Ru5+ site, Ru5+ is bonded to four N3- atoms to form corner-sharing RuN4 tetrahedra. There is three shorter (1.87 Å) and one longer (1.88 Å) Ru–N bond length. In the seventh Ru5+ site, Ru5+ is bonded to four N3- atoms to form corner-sharing RuN4 tetrahedra. All Ru–N bond lengths are 1.87 Å. In the eighth Ru5+ site, Ru5+ is bonded to four N3- atoms to form corner-sharing RuN4 tetrahedra. There is three shorter (1.87 Å) and one longer (1.88 Å) Ru–N bond length. In the ninth Ru5+ site, Ru5+ is bonded to four N3- atoms to form corner-sharing RuN4 tetrahedra. All Ru–N bond lengths are 1.87 Å. In the tenth Ru5+ site, Ru5+ is bonded to four N3- atoms to form corner-sharing RuN4 tetrahedra. There is three shorter (1.87 Å) and one longer (1.88 Å) Ru–N bond length. There are twenty inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Ru5+ atoms. In the second N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Ru5+ atoms. In the third N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Ru5+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Ru5+ atoms. In the fifth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Ru5+ atoms. In the sixth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Ru5+ atoms. In the seventh N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Ru5+ atoms. In the eighth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Ru5+ atoms. In the ninth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Ru5+ atoms. In the tenth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Ru5+ atoms. In the eleventh N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Ru5+ atoms. In the twelfth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Ru5+ atoms. In the thirteenth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Ru5+ atoms. In the fourteenth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Ru5+ atoms. In the fifteenth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Ru5+ atoms. In the sixteenth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Ru5+ atoms. In the seventeenth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Ru5+ atoms. In the eighteenth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Ru5+ atoms. In the nineteenth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Ru5+ atoms. In the twentieth N3- site, N3- is bonded in a linear geometry to six Cs1+ and two Ru5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on CsTe7 by Materials Project

CsTe7 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are ten inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Te+0.14- atoms. There are four shorter (4.03 Å) and four longer (4.08 Å) Cs–Te bond lengths. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Te+0.14- atoms. There are four shorter (4.03 Å) and four longer (4.08 Å) Cs–Te bond lengths. In the third Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Te+0.14- atoms. There are four shorter (3.90 Å) and four longer (4.14 Å) Cs–Te bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Te+0.14- atoms. There are four shorter (3.90 Å) and four longer (4.14 Å) Cs–Te bond lengths. In the fifth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. In the tenth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. There are fifteen inequivalent Te+0.14- sites. In the first Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.81–3.80 Å. In the second Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.81–3.80 Å. In the third Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are one shorter (3.31 Å) and one longer (3.63 Å) Te–Te bond lengths. In the fourth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are one shorter (3.31 Å) and one longer (3.63 Å) Te–Te bond lengths. In the fifth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.79–3.95 Å. In the sixth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.79–3.95 Å. In the seventh Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.83–3.76 Å. In the eighth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are one shorter (2.83 Å) and one longer (3.76 Å) Te–Te bond lengths. In the ninth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to six Te+0.14- atoms. There are one shorter (3.18 Å) and one longer (3.26 Å) Te–Te bond lengths. In the tenth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to six Te+0.14- atoms. There are one shorter (3.18 Å) and one longer (3.26 Å) Te–Te bond lengths. In the eleventh Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to six Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.83–3.95 Å. In the twelfth Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. There are one shorter (2.92 Å) and one longer (3.01 Å) Te–Te bond lengths. In the thirteenth Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. There are one shorter (2.92 Å) and one longer (3.01 Å) Te–Te bond lengths. In the fourteenth Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. In the fifteenth Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. The Te–Te bond length is 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsUPNO9 by Materials Project

CsUPNO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.22–3.52 Å. U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.81–2.56 Å. P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.55 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Cs, one U, and one P atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Cs and one U atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Cs, one U, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Cs, one U, and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one Cs and one U atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Cs, one U, and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one Cs and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Bi2Pd by Materials Project

Cs2PdBi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to six equivalent Bi atoms. There are two shorter (3.98 Å) and four longer (4.39 Å) Cs–Bi bond lengths. In the second Cs site, Cs is bonded in a 8-coordinate geometry to two equivalent Pd and six equivalent Bi atoms. Both Cs–Pd bond lengths are 3.46 Å. There are two shorter (4.01 Å) and four longer (4.14 Å) Cs–Bi bond lengths. Pd is bonded to two equivalent Cs and four equivalent Bi atoms to form distorted face-sharing PdCs2Bi4 octahedra. All Pd–Bi bond lengths are 2.79 Å. Bi is bonded in a 4-coordinate geometry to six Cs, two equivalent Pd, and one Bi atom. The Bi–Bi bond length is 2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs10Ge2O9 by Materials Project

Cs10Ge2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.83–3.37 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.94–3.42 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.74–3.37 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.85–3.53 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.77–3.43 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.27 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.90–3.00 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.45 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.91–3.30 Å. In the tenth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.76 Å) and one longer (3.01 Å) Cs–O bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.80–1.82 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.80–1.82 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to six Cs1+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted pentagonal planar geometry to five Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2CeN5O17 by Materials Project

Cs2CeN5O17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.72 Å. Ce is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.68 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.25 Å) and one longer (1.31 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Cs and one N atom. In the second O site, O is bonded in a 1-coordinate geometry to one Cs, one Ce, and one N atom. In the third O site, O is bonded in a single-bond geometry to two equivalent Cs and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Cs, one Ce, and one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs, one Ce, and one N atom. In the sixth O site, O is bonded in a single-bond geometry to two equivalent Cs and one N atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Cs, one Ce, and one N atom. In the eighth O site, O is bonded in a single-bond geometry to two equivalent Cs and one N atom. In the ninth O site, O is bonded in a single-bond geometry to one Ce atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCa(SeO4)3 by Materials Project

CsCa(SeO4)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to thirteen O atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.70 Å. Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with seven SeO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.50 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent CaO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. In the second Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid. There are a spread of Se–O bond distances ranging from 1.65–1.69 Å. In the third Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent CaO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.66–1.71 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Cs and one Se atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one Se atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Ca, and one Se atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent Cs and one Se atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Cs, one Ca, and one Se atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Cs and one Se atom. In the seventh O site, O is bonded in a single-bond geometry to one Cs and one Se atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Cs, one Ca, and one Se atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Cs, one Ca, and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2NdN5O17 by Materials Project

Cs2NdN5O17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.76 Å. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.59 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.24 Å) and two longer (1.29 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.47 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.31 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Cs and one N atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cs, one Nd, and one N atom. In the third O site, O is bonded in a single-bond geometry to two equivalent Cs and one N atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one N atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent Cs, one N, and one O atom. The O–O bond length is 1.38 Å. In the sixth O site, O is bonded in a single-bond geometry to two equivalent Cs and one N atom. In the seventh O site, O is bonded in a single-bond geometry to two equivalent Cs and one N atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Cs, one Nd, and one N atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Nd, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Direct Exchange Mechanism for Interlayer Ions in Non-Swelling Clays

The mobility of radiocesium in the environment is largely mediated by cation exchange in micaceous clays, in particular Illite—a non-swelling clay mineral that naturally contains interlayer K + and has high affinity for Cs + . Although exchange of interlayer K + for Cs + is nearly thermodynamically nonselective, recent experiments show that direct, anhydrous Cs + -K + exchange is kinetically viable and leads to the formation of phase-separated interlayers through a mechanism that remains unclear. Here, using classical atomistic simulations and density functional theory calculations, we identify a molecular-scale positive feedback mechanism in which exchange of the larger Cs + for the smaller K + significantly lowers the migration barrier of neighboring K + , allowing exchange to propagate rapidly once initiated at the clay edge. Barrier lowering upon slight increase in layer spacing (~0.7 Å) during Cs + exchange is an example of “chemical-mechanical coupling” that likely explains the observed sharp exchange fronts leading to interstratification. Interestingly, we find that these features are thermodynamically favored even in the absence of a heterogeneous layer charge distribution.

Ruiz Pestana, Luis↗
DOE OSTI2020

Devising novel methods for the controlled synthesis with morphology and size control of scintillator materials

Nanoscale scintillators represent an important class of materials underlying the functioning of high resolution, high ‘light yield’ radiation detection equipment, applicable for medicine in addition to security and environmental monitoring. This current study has focused on the controlled synthesis of Cs 2 ZnX 4 (X = Cl, Br) not only due to its very fast and promising radioluminescence decay time but also because no reliable synthesis protocols have been reported for producing nanoscale motifs of this material, to date. Solution-based methods can be used to synthesize products, possessing different, discrete morphologies with the ability to dictate particle size and shape. Specifically, we have demonstrated that a hot injection technique can be used to fabricate nanoscale rods and plates. Using this method, we systematically studied the effect of varying reaction variables, such as (i) reaction temperature, (ii) surfactants, and (iii) reaction time. As synthesized nanorods of Cs 2 ZnCl 4 possessed lengths of 101.3 ± 24.4 nm with widths of 17.3 ± 4.5 nm, whereas Cs 2 ZnBr 4 , created under identical conditions, were characterized by lengths of 206 ± 50 nm and widths of 26.7 ± 12.6 nm. Ligand-assisted re-precipitation (LARP) was used to produce the corresponding micron-sized particles. Under these conditions, we successfully synthesized spindles and spherical particles of Cs 2 ZnCl 4 with sizes of 1.58 ± 0.16 μm and 1.03 ± 0.34 μm, respectively, whereas plates of Cs 2 ZnBr 4 were prepared with average sizes of 0.76 ± 0.21 μm. High resolution synchrotron mapping, using the hard X-ray nanoprobe at NSLS II, was used to confirm the expected spatial distribution of Cs, Zn, and Cl within the as-produced crystals. Nanorods of Cs 2 ZnCl 4 and Cs 2 ZnBr 4 were subsequently tested for scintillation light yield and decay times. Preliminary results showed that Cs 2 ZnCl 4 maintained a light yield of 100–300 photons per MeV with a fast decay component of 2.6 ns. Finally, the Cs 2 ZnBr 4 analogue did not give rise to any perceptible scintillation emission.

36 MATERIALS SCIENCE↗