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At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
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 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↗
DOE OSTI2024

Carbon Transport and Storage Planning and Viability Support Tools

The EDX disCO2ver Carbon Transport and Storage Planning and Viability Support Tools are made up of the Carbon Storage Planning Inquiry Tool (CS PlanIT, Justman et al. 2024) and the Carbon Storage Technical Viability Approach Support Tool (CS TVA). Together, these tools support data access to support understanding data availability to support planning efforts for carbon transport and storage. The Carbon Storage Planning Inquiry Tool (CS PlanIT) is an online web mapping application designed to help users explore, query, and evaluate multiple data layers to support and accelerate carbon storage resource and feasibility assessments and planning efforts. CS PlanIT currently contains a range of datasets associated with geologic, technical, and infrastructure factors. The data sets can be filtered geographically for an area of interest to update statistics and charts within the dashboard. The dashboard is divided into different sections called widgets, relating to different steps in the carbon storage planning process. The resources in this submission include a link to PlanIT, as well as a data catalog and link to user documentation. The original citation for the CS PlanIT tool, which has now been integrated into the toolset here, was: - Devin Justman, Scott Pantaleone, Maneesh Sharma, Lucy Romeo, Paige Morkner, CS PlanIT (Carbon Storage Planning Inquiry Tool) , 6/28/2024, https://edx.netl.doe.gov/dataset/cs-planit-carbon-storage-planning-inquiry-tool, DOI: 10.18141/2377953 The Carbon Storage Technical Viability Approach Support (CS TVA) Tool displays spatial data availability for the many components of Geologic Carbon Storage (GCS) technical viability assessment (Creason al 2025). Identifying sites suitable for GCS requires evaluating the intersection of myriad factors, including reservoir conditions, subsurface and surface hazards, infrastructure requirements, and energy community metrics. The technical viability of a site can only be confirmed for instances where all these factors have data available, and where those data support viability. Additional Resources related to the Technical Viability Assessment Tool: - Julia Mulhern, Casey White, Araceli Lara, Neyda Cordero Rodriguez, Zachary Jackson, Jacob Shay, Gabriel Creason, MacKenzie Mark-Moser, Paige Morkner, Kelly Rose, Carbon Storage Technical Viability Approach (CS TVA) Database, 3/26/2025, https://edx.netl.doe.gov/dataset/edx4ccs-carbon-storage-technical-viability-approach-database , DOI:10.18141/1984655 - Julia Mulhern, MacKenzie Mark-Moser, Gabriel Creason, Casey White, Araceli Lara, Neyda Cordero Rodriguez, Zach Jackson, Paige Morkner, Kelly Rose, Carbon Storage Technical Viability Approach (CS TVA) Matrix, 3/27/2025, https://edx.netl.doe.gov/dataset/carbon-storage-technical-viability-approach-cs-tva-matrix , DOI: 10.18141/2539979 - Gabriel Creason, Zach Jackson, Neyda Cordero Rodriguez, Julia Mulhern, Casey White, Araceli Lara, MacKenzie Mark-Moser, Paige Morkner, Kelly Rose, Carbon Storage Technical Viability Approach (CS TVA) Data Availability Results Database, 3/27/2025, https://edx.netl.doe.gov/dataset/carbon-storage-technical-viability-approach-cs-tva-data-availability-results-database, DOI:10.18141/2538557

Carbon storage↗
DOE OSTI2023

Distribution Grid Impacts of Community Solar [Slides]

Community solar (CS) projects often face uncertain interconnection costs and fees associated with distribution grid infrastructure upgrades required to connect the project. These costs can determine the economic viability of a CS project, but they are difficult to assess. Cost uncertainty can discourage new projects and prevent communities from accessing the benefits of community solar projects. At the same time, CS deployment strategies hold potential to defer or avoid some distribution costs due to new loads. To mitigate CS interconnection costs, it is important to find least-cost combinations of distribution system infrastructure solutions (transformer upgrades, reconductoring, voltage regulators, storage), and to understand how location of CS projects within a feeder impact distribution grid upgrade costs. This study aims to quantify CS impacts on the distribution grid and provide policy and regulatory insights and CS deployment strategies to address them. It is the first analysis that has systematically studied the technical impacts of community solar projects on a wide range of distribution feeders using state-of-the-art optimization and power flow tools. The analysis employs Berkeley Lab’s novel Least-cost Optimal Distribution Grid Expansion (LODGE) model, a deterministic version of the REPAIR model, that optimally upgrades hundreds or even thousands of distribution circuits or feeders. This is the first application of the LODGE model. LODGE finds the least-cost portfolio of traditional distribution system upgrades to integrate CS in combination with alternative solutions, such as utility-owned storage and downsizing CS capacity. Working with a set of least-cost solutions per feeder allows us to benchmark, compare and find techno-economic trends in CS interconnection.

14 SOLAR ENERGY↗
DOE OSTI2024

Ion Exchange Processing of AN-107 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 AN-107 tank waste at the Pacific Northwest National Laboratory Radiochemical Processing Laboratory. This report describes the small-scale ion exchange testing with 13.7 L of diluted and filtered supernate from Tank 241-AN-107 (hereafter referred to as AN-107) 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 AN-107 tank waste to meet this criterion, only 0.147% of the influent 137 Cs concentration may be delivered to the WTP; this requires a Cs decontamination factor of 678. Testing with AN-107 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 40% Cs breakthrough after processing ~1700 BVs of feed; the 50% Cs breakthrough was extrapolated from the breakthrough data to occur at 1873 BVs. Testing compared to previous AP-101 and AP-107 testing at 16 °C showed ~300 BV increases in volume processed to reach the WAC limit for both lead and lag columns. The increase in capacity was determined to be due to the significantly lower K concentration in the AN-107 compared to the other tank waste matrices. A comparison in breakthrough curves for the three tests indicated slightly slower kinetic behavior in the AN-107, with variations in feed matrices (high organic complexants) likely responsible for the deviation. The Cs effluent from the lag column reached the WAC limit after processing 1097 BVs. Anticipating this breakthrough point, the polish column was preemptively installed around 900 BVs. Cs breakthrough from the lag column began at 500 BVs, reaching 3.06×10 0 µCi/mL, or 2.6 % Cs breakthrough, after processing all 1700 BVs of feed. 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↗
NASA NTRS2006

Electrodynamics in a Very Thin Current Sheet Leading to Magnetic Reconnection

We study the formation of a very thin current sheet (CS) and associated plasma electrodynamics using three-dimensional (3-D) particle-in-cell simulations with ion to electron mass ratio M/m=1836. The CS is driven by imposed anti-parallel magnetic fields. The noteworthy features of the temporal evolution of the CS are the following: (i) Steepening of the magnetic field profile B,(z) in the central part of the CS, (ii) Generation of three-peak current distribution with the largest peak in the CS center as B,(z) steepens, (iii) Generation of converging electric fields forming a potential well in the CS center in which ions are accelerated. (iv) Electron and ion heating in the central part of the CS by current-driven instabilities (CDI). (v) Re-broadening of the CS due to increased kinetic plasma pressure in the CS center. (vi) Generation of electron temperature anisotropy with temperature perpendicular to the magnetic field being larger than the parallel one. (vii) Current disruption by electron trapping in an explosively growing electrostatic instability (EGEI) and electron tearing instability (ETI). (viii)The onset of EGEI coincides with an increase in the electron temperature above the temperature of the initially hot ions as well as the appearance of new shear in the electron drift velocity. (ix) Bifurcation of the central CS by the current disruption. (x) Magnetic reconnection (MR) beginning near the null in B, and spreading outward. (xi) Generation of highly energized electrons reaching relativistic speeds and having isotropic pitch-angle distribution in the region of reconnected magnetic fields. We compare some of these features of the current sheet with results from laboratory and space experiments.

Singh, Nagendra↗
DOE OSTI2020

Environmental fate of radiocesium in biota inhabiting a contaminated ecosystem on the U.S. Department of Energy's Savannah River Site

Although biomagnification of radiocesium ( 137 Cs) has been reported in food webs, most previous research has been limited to select trophic linkages. Few studies have included a comprehensive survey of fauna associated with aquatic, semi-aquatic, and terrestrial habitats within a single study framework. The objectives of this study were to advance our understanding of the dynamics of 137 Cs accumulation within food webs by quantifying 137 Cs activity across a wide range of biota found within a contaminated canal, as well as test the hypothesis that life-stage and body size influence 137 Cs bioaccumulation in select herpetofauna. With extensive sampling across multiple taxa collected from a contaminated canal system and associated floodplain on the Savannah River Site, we assessed 137 Cs activity and stable nitrogen isotopes for both aquatic organisms that were restricted to the contaminated effluent canal, and semi-aquatic organisms able to move freely between the contaminated canal and the adjacent uncontaminated terrestrial habitat. We found 137 Cs activity to be highly variable among species, with evidence for and against biomagnification in semi-aquatic and aquatic organisms, respectively. Furthermore, 137 Cs activity decreased with life stage and body size in bullfrogs (Lithobates catesbeianus), despite post-metamorphic bullfrogs having a more carnivorous diet compared to tadpoles, while cottonmouths (Agkistrodon piscivorus) retained similar 137 Cs activity regardless of their age and size. While evidence of biomagnification has been observed in some contaminated systems, results of our study suggest the extent to which 137 Cs biomagnifies within food webs is context-dependent and likely influenced by a suite of biotic and abiotic factors. Further, our data indicate sampling of a broad suite of species and environmental attributes are needed to elucidate the fate and dynamics of anthropogenic pollutants within contaminated ecosystems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Materials Data on CsGe by Materials Project

GeCs crystallizes in the cubic P-43n 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 Ge atoms. There are three shorter (3.77 Å) and three longer (4.03 Å) Cs–Ge bond lengths. In the second Cs site, Cs is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.64–4.04 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Cs and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.61 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Cs and three equivalent Ge atoms. There are two shorter (2.60 Å) and one longer (2.63 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSi by Materials Project

SiCs crystallizes in the cubic P-43n 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 Si atoms. There are a spread of Cs–Si bond distances ranging from 3.58–4.03 Å. In the second Cs site, Cs is bonded in a 6-coordinate geometry to six Si atoms. There are three shorter (3.70 Å) and three longer (4.03 Å) Cs–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Cs and three equivalent Si atoms. There are two shorter (2.43 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six Cs and three equivalent Si atoms. All Si–Si bond lengths are 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Te3 by Materials Project

Cs2Te3 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 8-coordinate geometry to eight Te atoms. There are a spread of Cs–Te bond distances ranging from 3.90–4.20 Å. In the second Cs site, Cs is bonded in a 7-coordinate geometry to seven Te atoms. There are a spread of Cs–Te bond distances ranging from 3.89–4.04 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to three Cs and two equivalent Te atoms. Both Te–Te bond lengths are 2.83 Å. In the second Te site, Te is bonded to six Cs and one Te atom to form a mixture of distorted face, edge, and corner-sharing TeCs6Te pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsC by Materials Project

CCs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded to five C atoms to form distorted edge-sharing CsC5 square pyramids. There are a spread of Cs–C bond distances ranging from 3.33–3.53 Å. In the second Cs site, Cs is bonded in a 4-coordinate geometry to seven C atoms. There are a spread of Cs–C bond distances ranging from 3.31–3.59 Å. There are two inequivalent C sites. In the first C site, C is bonded in a 6-coordinate geometry to six Cs and one C atom. The C–C bond length is 1.27 Å. In the second C site, C is bonded in a 7-coordinate geometry to six Cs and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Sn2Au7 by Materials Project

Cs4Au7Sn2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Cs4Au7Sn2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to three equivalent Au atoms. All Cs–Au bond lengths are 3.72 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to twelve Au atoms. There are a spread of Cs–Au bond distances ranging from 3.75–4.09 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 1-coordinate geometry to four Cs, one Au, and one Sn atom. The Au–Au bond length is 2.85 Å. The Au–Sn bond length is 2.69 Å. In the second Au site, Au is bonded to six equivalent Cs and six equivalent Au atoms to form edge-sharing AuCs6Au6 cuboctahedra. Sn is bonded in a 3-coordinate geometry to three equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSO3 by Materials Project

CsSO3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are three shorter (3.24 Å) and six longer (3.31 Å) Cs–O bond lengths. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are three shorter (3.22 Å) and six longer (3.36 Å) Cs–O bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. In the second S site, S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Cs and one S atom. In the second O site, O is bonded in a single-bond geometry to three Cs and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3TaO8 by Materials Project

Cs3TaO8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded to eight O atoms to form CsO8 hexagonal bipyramids that share corners with four equivalent TaO8 hexagonal bipyramids, corners with four equivalent OCs3TaO trigonal bipyramids, and edges with two equivalent TaO8 hexagonal bipyramids. There are four shorter (3.07 Å) and four longer (3.26 Å) Cs–O bond lengths. In the second Cs site, Cs is bonded in a 4-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.56 Å. Ta is bonded to eight O atoms to form distorted TaO8 hexagonal bipyramids that share corners with four equivalent CsO8 hexagonal bipyramids, corners with four equivalent OCs3TaO trigonal bipyramids, and edges with two equivalent CsO8 hexagonal bipyramids. There are four shorter (2.03 Å) and four longer (2.08 Å) Ta–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to three Cs, one Ta, and one O atom to form distorted OCs3TaO trigonal bipyramids that share a cornercorner with one CsO8 hexagonal bipyramid, a cornercorner with one TaO8 hexagonal bipyramid, corners with ten equivalent OCs3TaO trigonal bipyramids, and an edgeedge with one OCs3TaO trigonal bipyramid. The O–O bond length is 1.51 Å. In the second O site, O is bonded in a 1-coordinate geometry to five Cs, one Ta, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSn by Materials Project

CsSn crystallizes in the cubic P-43n 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 Sn atoms. There are a spread of Cs–Sn bond distances ranging from 3.91–4.18 Å. In the second Cs site, Cs is bonded in a 6-coordinate geometry to six Sn atoms. There are three shorter (4.05 Å) and three longer (4.17 Å) Cs–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Cs and three equivalent Sn atoms. There are two shorter (2.98 Å) and one longer (3.01 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Cs and three equivalent Sn atoms. All Sn–Sn bond lengths are 2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3AuO2 by Materials Project

Cs3AuO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted water-like geometry to two O2- atoms. There are one shorter (2.88 Å) and one longer (2.94 Å) Cs–O bond lengths. In the second 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 2.92–3.39 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 3.20–3.28 Å. In the fourth 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 2.91–3.37 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.88–3.04 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 2.82–3.36 Å. In the seventh Cs1+ site, Cs1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.85–2.95 Å. In the eighth Cs1+ site, Cs1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.83–2.97 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 3.07–3.42 Å. There are three inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.03 Å) and one longer (2.05 Å) Au–O bond lengths. In the second Au1+ site, Au1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.04 Å) and one longer (2.05 Å) Au–O bond lengths. In the third Au1+ site, Au1+ is bonded in a linear geometry to two O2- atoms. Both Au–O bond lengths are 2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to five Cs1+ and one Au1+ atom to form a mixture of distorted edge and corner-sharing OCs5Au octahedra. The corner-sharing octahedra tilt angles range from 55–67°. In the second O2- site, O2- is bonded to five Cs1+ and one Au1+ atom to form a mixture of distorted edge and corner-sharing OCs5Au octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the third O2- site, O2- is bonded to five Cs1+ and one Au1+ atom to form a mixture of distorted edge and corner-sharing OCs5Au octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the fourth O2- site, O2- is bonded to five Cs1+ and one Au1+ atom to form a mixture of distorted edge and corner-sharing OCs5Au octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to six Cs1+ and one Au1+ atom. In the sixth O2- site, O2- is bonded to five Cs1+ and one Au1+ atom to form a mixture of distorted edge and corner-sharing OCs5Au octahedra. The corner-sharing octahedra tilt angles range from 3–67°.

36 MATERIALS SCIENCE↗