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DOE OSTI2026

Direct Processing of Lithium Chloride Based Waste Salt in a Ceramic Waste Form

Ceramic waste form materials were fabricated with a LiCl based salt mixture to demonstrate the suitability of direct processing of waste salt from an all LiCl pyroprocessing flow sheet on the formation, microstructure, and durability of ceramic waste forms. Materials were successfully synthesized by using the simplified direct processing technique with salt loadings of 5, 7.5, and 10 wt% at the laboratory scale. Materials fabricated with LiCl based salt indicated full conversion of zeolite to sodalite occurred to form products with low open porosity. This indicates that the Na 2 O content of NBS4 glass is suitable for processing salt chemistries which do not contain NaCl. Generated sodalite was microencapsulated by the glass binder, halite occlusions were detected within sodalite domains at all salt loadings, and a Cs-rich phase believed to be Cs-pollucite was detected in the material made with the lowest salt loading (5 wt%). Salt inclusions were encapsulated within the binder glass at all loadings, and found to consist primarily of NaCl with Cs present. A small amount of salt was found at the surface of the wasteform made with the highest salt loading of 10 wt%, which may indicate an upper limit to the amount of salt that can be accommodated or incomplete mechanical mixing of the reagents. Durability testing by using the ASTM C1308 method indicated that initial rapid dissolution of exposed halite inclusion phases was directly correlated to salt loading. Wasteform degradation during all tests occurred primarily due to dissolution of the sodalite phase. Durability of the binder glass was found to increase as the waste salt loading increased. Results for the release of cations from the salt indicate the changes in wasteform durability and halite inclusion chemistry are strongly influenced by ion exchange phenomena between the salt and the glass. This appears to be the result of the relatively stronger affinity for the glass phase of Li, compared to that of other cations such as Na and Cs. The effects from cation exchange were diminished at lower salt loadings.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2026

PIE-Enabled Study of Aqueous Corrosion & Zr Hydriding in Cr-Coated Cladding: M3GV-23PN0101132

Chromium-coated zirconium alloy cladding is under investigation as an accident-tolerant fuel (ATF) concept to extend performance to higher burnups via improved oxidation resistance and reduced hydrogen pickup. However, hydrothermal corrosion behavior and hydrogen transport mechanisms governing in-service hydriding of these coatings remain poorly understood. In a collaborative study between Pacific Northwest National Laboratory (PNNL), Idaho National Laboratory (INL), and the University of Huddersfield, cold spray (CS) and physical vapor deposition (PVD) Cr-coated Optimized ZIRLO™ cladding samples were characterized after exposure to PWR-simulated water chemistry under both in-core (neutron irradiation) and out-of-core (aqueous-only) conditions at the MIT Research Reactor. Multi-scale characterization was performed independently at PNNL and INL to evaluate coating integrity, microstructural evolution, Cr/Zr interface chemistry, and hydride formation. Both laboratories observed a consistent divergence in hydriding behavior: out-of-core CS Cr-coated cladding exhibited elevated hydride concentrations exceeding those of uncoated cladding, whereas in-core CS samples showed substantially suppressed hydriding. In-core specimens also displayed irradiation-specific features, including nanoscale voids within the Cr coating and radiation-induced segregation clusters in the Zr substrate. CS coatings retained an interdiffusion-free Cr/Zr bond with no intermetallic layer, whereas PVD coatings exhibited inferior quality with visible cracks and pores. An automated image-based hydride quantification method systematically overestimated bulk hydrogen content relative to inert gas fusion measurements, underscoring the need for standardized sample preparation and reference standards. Interpretation of hydride nucleation and growth is complicated by the open inner-diameter of the specimens, which provides additional hydrogen pathways. The results motivate further foundational studies to support predictive models of hydrothermal corrosion and hydrogen transport in unirradiated and irradiated Cr-coated cladding.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Technical, Economic, Energetic, and Environmental Evaluation of Pretreatment Strategies for Scaling Control in Brackish Water Desalination Brine Treatment

Effective pretreatment is essential for achieving long-term stable operation and high water recovery during the desalination of alternative waters. This study developed a process modeling approach for technical, economic, energetic, and environmental assessments of pretreatment technologies to identify the impacts of each technology treating brackish water desalination brine with high scaling propensity. The model simulations evaluated individual pretreatment technologies, including chemical softening (CS), chemical coagulation (CC), electrocoagulation (EC), and ion exchange (IX). In addition, combinations of these pretreatment technologies aiming at the effective reduction of key scaling constituents such as hardness and silica were investigated. The three evaluation parameters in this assessment consist of levelized cost of water (LCOW, $/m 3 ), specific energy consumption and cumulative energy demand (SEC|CED, kWh/m 3 ), and carbon dioxide emissions (CO 2 , kg CO 2-eq /m 3 ). The case study evaluated in this work was the desalination brine from the Kay Bailey Hutchison Desalination Plant (KBHDP) with a total dissolved solids (TDS) concentration of 11,000 mg/L and rich in hardness and silica. The evaluation of individual pretreatment units from the highest to lowest LCOW, SEC|CED, and CO 2 emissions in the KBHDP brine was IX > CS > EC > CC, CS > IX > EC > CC, and CC > CS > EC > IX, respectively. In the case of pretreatment combinations for the KBHDP, the EC + IX treatment combination was shown to be the best in terms of the LCOW and CO 2 emissions. The modeling and evaluation of these pretreatment units provide valuable guidance on the selection of cost-effective, energy-efficient, and environmentally sustainable pretreatment technologies tailored to desalination brine applications for minimal- or zero-liquid discharge.

14 SOLAR ENERGY↗

DOE OSTI2020

Initial Testing of Alkaline Earth Metal Ion Absorption on Crystalline Silicotitanate - 20440

The Tank Closure Cesium Removal process at the Savannah River Site (SRS) has processed aqueous tank waste using the inorganic ion exchange media IONSIV{sup TM} R9120-Ba (which is also known as Crystalline Silicotitanate (CST)). Salt-cake in Tank 10H at SRS was dissolved and processed through filters and ion exchange columns. The primary purpose of the process is to remove Cs-137 from the aqueous waste so that it can be disposed as low level waste. It is known that this inorganic media also absorbs strontium from solution, and that strontium competes with cesium ions for absorption sites. The strontium ion is actually more strongly absorbed than the cesium ion from typical tank waste. However, strontium is typically present in low concentrations so does not normally cause a significant impact. Strontium is present as both non-radioactive isotopes and the radioactive Sr-90 isotope; with the non-radioactive isotopes being much more abundant. Although the total strontium solubility is usually much lower than cesium, some tank waste compositions can have a high enough soluble strontium concentration to decrease the cesium absorption. Relatedly, some testing at SRS suggested that another alkaline earth metal, calcium, may also absorb onto CST and may decrease cesium absorption. Barium is also an important species in treatment of tank waste, but is also usually present at low concentrations. However, after the Cs-137 is absorbed onto CST, it emits a beta particle and converts to Ba-137m, which then decays to non-radioactive Ba-137 by emission of a gamma ray. If the Ba-137m were to desorb quickly, it could impact the dose rate in down-stream equipment. In order to understand the impact of these alkaline earth metals on CST, SRNL performed testing using simulants of SRS tank waste that contain soluble barium, strontium, and calcium. Testing examined both removal of the alkaline earth metals and their impact on removal of cesium. Testing involved first developing realistic waste simulant formulations and dissolving the alkaline earth metals to high enough concentrations to potentially impact the Cs absorption. Once the formulations were developed and prepared, computer modeling was used to calculate the expected Cs absorption behavior to determine if the alkaline earth metals impact the performance. Measurements of the alkaline earth metals absorption by the media is also important for disposition of spent media because of the added radionuclide inventory from the Sr-90. These initial tests are examining the general impact and will be used to determine if further testing or measurements are needed. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

A Data Processing Workflow for Fixed-wing Drone Based Radiation Mapping in the Chornobyl Exclusion Zone (CEZ) - 20119

April 2020 marks the 34. anniversary of the high-profile radiological release from the Chornobyl Nuclear Power Plant (ChNPP). The release of radioactive material from reactor number four began on the 26 April 1986 and continued over a period of about 10 days, releasing approximately 1700 PBq of radioactive material (including 85 PBq of 137-Cs) into the environment. To this day, the accident remains the most significant release of radioactive material since civil nuclear power generation began. In the years since the accident, automated and remote radiation monitoring technologies have advanced significantly in their capabilities. One such example of this is the use of unmanned aerial vehicles (UAVs) in radiation mapping investigations. In April 2019, a team of scientists from the University of Bristol showcased a novel radiation mapping system within the CEZ, specifically aiming to map radiation over a large portion of the area immediately surrounding the ChNPP. Over six days of data collection, the system flew a total distance of 583.8 km, covering an area of 14.6 sq.km with an exceptional spatial resolution (sub 20 m/pixel). The work presented herein outlines and explains the data processing procedure to convert the raw data into 137-Cs activity (kBq/sq.m) and cesium-equivalent dose-rate (CED) at 1 m above ground level (μSv/hr). A demonstration of the validity of the method is demonstrated through the successful reduction of the raw data into a single linear relationship between the measured {sup 137}Cs net peak intensity and the {sup 137}Cs activity. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

Galvanic Corrosion of Carbon Steel and Stainless Steel Couples: Effects of γ-Radiation and Solution Environment - 20348

Galvanic corrosion between carbon steel (CS) and stainless steel (SS) in different aqueous environments was investigated using a combination of electrochemical measurements and surface characterizations. In a basic environment (pH 10.6), the galvanic effect is negligible due to the high corrosion resistance of both alloys. In an acidic to near neutral environment (pH 6.0), the galvanic effect is more significant. Coupling to SS, increasing temperature, and irradiation at this pH have a synergistic effect on the corrosion progression of CS, and their effects vary with time. Initially, the oxidation rate of CS increases after galvanic coupling to SS. Increasing temperature or applying γ-radiation accelerates this oxidation process. However, at a longer time when the saturation limits of metal cations are reached, they also lead to the formation and growth of oxides on CS at a much faster rate, resulting in the suppression of the subsequent Fe dissolution. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2025

Fission Product Quantification and Burnup Analysis via Gamma Spectrometry of the AGR-5/6/7 TRISO Fuel Experiment

Five capsules containing varying configurations of TRISO fuel compacts were irradiated in the most recent Advanced Gas Reactor (AGR) TRISO test campaign, AGR-5/6/7. As part of the post-irradiation examination (PIE) of this work all the fuel compacts and capsule graphite holders were measured with the Precision Gamma Scanner (PGS) to determine isotopic activities and locations using gamma spectrometry. Measuring the compacts allowed for the comparison of physics model depletion calculations with the measured compact activity to validate models. These measurements also are used to find compacts of interest with low fission product retention that may be tested in subsequent PIE. Measurements of the holders can confirm fission product distribution and migration. Of the isotopes measured, Cs-137 and Cs-134 were used to estimate location of failed particles as well as determine a measured burnup estimation. Results from Capsule 1 compacts and the holder indicate many fuel particle failures occurred. There are high amounts of cesium in the holder near Stack 9 of Capsule 1 that corresponds to low fractions?measured-to-calculated (M/C) ratio?of cesium remaining in those compacts. All other capsules had cesium retention ratios near 1. The isotope 110mAg had less consistent results. Capsule 2 compacts exhibited a M/C of 0.20, much lower than anticipated for the temperatures these compacts underwent. Capsule 3 experienced much higher temperatures, >1300C and had an average M/C of 0.75. These are the opposite results than what was predicted by past AGR experiments for the relationship between temperature and isotope retention. Capsule 4 and 5 showed good fission product retention and agreement with the physics model predictions. The burnup results from the PGS measurements showed strong agreement between the physics models and the measured values. Using a ratio of Cs-134/Cs-137 to calculate the burnup match closely with the physics models. Additionally, the Cs-137 burnup results were less accurate but extremely close to the model results.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Empirical evidence that mean soil contaminant concentration is not a conservative indicator of external exposure to wildlife

Adequate information on external exposure is often a limiting factor in ecological risk assessments because of a lack of exposure data for free-ranging animals as they interact with a heterogeneous distribution of contaminants. Instead, most wildlife exposure data are estimated from model simulations. However, empirical exposure data are rarely available to verify model results, or to test fundamental assumptions inherent in exposure assessments. We used novel, GPS-coupled radiation dosimeters on reindeer (Rangifer tarandus) to quantify their external exposure for five months in a Chernobyl fallout affected mountainous area of Norway. The exposure data were then used to test a fundamental assumption in screening-level risk assessments: Mean soil contaminant concentrations can be used to conservatively estimate chronic external exposures to representative animals. External exposure and GPS coordinates were obtained hourly and compared to model simulations of exposure based on airborne surveys of 137 Cs soil contamination. Our objectives were to determine 1) if modelled dose estimates based on mean 137 Cs soil concentrations were conservative, and 2) if modelled dose estimates could be improved by adjusting for spatial–temporal heterogeneity of contaminants using 137 Cs concentrations within reindeers’ GPS-defined home ranges and core areas. We found that external exposure modelled from mean soil contaminant concentrations underestimated exposure by 70% compared to empirical measurements from GPS-dosimeter collars worn on individual animals. Using area-weighted mean contaminant levels within the animals’ home range improved the model estimates, but still underestimated the field dosimeter data by 53%. The best estimate of external exposure was obtained when high-use areas within their home range, along with spatial heterogeneity of the contaminant, was accounted for by using area-weighted mean soil contaminant levels within GPS-derived core areas. Accounting for temporal use of core areas within animals’ home range provided a 24% improvement. Here, a comparison of our analyses to similar work performed on Chernobyl wolves found the two studies concur that risk assessors should be cautious in relying on the paradigm of using averaged soil contaminant levels to provide conservative estimates of external exposure to representative individuals. Results of modelled external exposure based on mean soil contaminant concentrations could misguide assessors and cause inappropriate management decisions.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗

DOE OSTI2025

Enhancing cold spray coatings: Microstructural dynamics and performance attributes of Inconel 625 with chromium carbide incorporation for hydropower applications

The incorporation of chromium carbide (CrC) particles into the cold spray (CS) process is known to mitigate nozzle clogging, although at the expense of deposition efficiency. This study explores the intricate microstructural changes induced by varying amounts of CrC powder (12.5 % and 6 %) in conjunction with Inconel-625 (Inc-625) powder. The deposition was carried out onto A27 cast steel under different CS parameters. Microstructural characterization, including detailed electron microscopy studies, reveals a complex yet structurally stable coating. Noteworthy features include grain fragmentation and a cellular structure enriched with Nb and Mo, with minimal plastic deformation of CrC in the matrix. The cold-sprayed coatings exhibit a significant (~4 times) increase in microhardness compared to the A27 substrate. Mechanical and cavitation erosion properties were systematically investigated. Coatings subjected to higher particle energy conditions with a gas pressure of 600 psi and gas temperature of 650 °C, demonstrated superior resistance to cavitation erosion. This resistance is attributed to a combination of factors, including microstructural characteristics and porosity. Altogether, the study provides valuable insights into the structural dynamics and performance of CS coatings enriched with CrC particles.

A27 cast steel↗

DOE OSTI2020

Materials Data on Cs3Sb by Materials Project

Cs3Sb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four equivalent Cs1+ and four equivalent Sb3- atoms to form a mixture of distorted corner, edge, and face-sharing CsCs4Sb4 tetrahedra. All Cs–Cs bond lengths are 4.05 Å. All Cs–Sb bond lengths are 4.05 Å. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Cs1+ atoms. Sb3- is bonded in a body-centered cubic geometry to eight equivalent Cs1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsO2 by Materials Project

CsO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded in a distorted q4 geometry to ten equivalent O atoms. There are two shorter (3.01 Å) and eight longer (3.23 Å) Cs–O bond lengths. O is bonded to five equivalent Cs and one O atom to form a mixture of distorted edge, corner, and face-sharing OCs5O octahedra. The corner-sharing octahedra tilt angles range from 0–78°. The O–O bond length is 1.35 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cs5Ti6AgSe27 by Materials Project

Cs5Ti6AgSe27 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se+1.11- atoms. There are a spread of Cs–Se bond distances ranging from 3.56–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Se+1.11- atoms. There are a spread of Cs–Se bond distances ranging from 3.90–4.20 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.11- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–4.01 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form distorted TiSe7 pentagonal bipyramids that share a cornercorner with one AgSe6 octahedra, an edgeedge with one TiSe7 pentagonal bipyramid, and a faceface with one TiSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–Se bond distances ranging from 2.53–2.77 Å. In the second Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form distorted TiSe7 pentagonal bipyramids that share a cornercorner with one AgSe6 octahedra, an edgeedge with one TiSe7 pentagonal bipyramid, and a faceface with one TiSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ti–Se bond distances ranging from 2.53–2.80 Å. Ag1+ is bonded to six Se+1.11- atoms to form AgSe6 octahedra that share corners with six TiSe7 pentagonal bipyramids. There are three shorter (2.88 Å) and three longer (2.92 Å) Ag–Se bond lengths. There are nine inequivalent Se+1.11- sites. In the first Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Cs1+ and two Ti4+ atoms. In the second Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Cs1+ and two Ti4+ atoms. In the third Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Cs1+ and two Ti4+ atoms. In the fourth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, one Ag1+, and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the fifth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Ag1+ atom. In the sixth Se+1.11- site, Se+1.11- is bonded in a 6-coordinate geometry to four Cs1+ and two Ti4+ atoms. In the seventh Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to one Cs1+, two Ti4+, and one Se+1.11- atom. In the eighth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Cs1+ and one Ti4+ atom. In the ninth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to two Cs1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cs3Cu5O4 by Materials Project

Cs3Cu5O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.40 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.18 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.13 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.82 Å) and one longer (1.87 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.85 Å) Cu–O bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.82 Å) and one longer (1.86 Å) Cu–O bond length. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.86 Å) Cu–O bond length. In the fifth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cs1+ and two Cu1+ atoms to form distorted edge-sharing OCs4Cu2 octahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two Cu1+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Cs1+ and three Cu1+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Cs1+ and three Cu1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsCd13 by Materials Project

CsCd13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. Cs is bonded in a 1-coordinate geometry to twenty-four equivalent Cd atoms. All Cs–Cd bond lengths are 4.12 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a cuboctahedral geometry to twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.08 Å. In the second Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Cs and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.95–3.44 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cs6Si2O7 by Materials Project

Cs6Si2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.53 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 3.01–3.17 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.22 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to four Cs1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsICl2 by Materials Project

CsICl2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs is bonded to eight equivalent Cl atoms to form distorted edge-sharing CsCl8 hexagonal bipyramids. There are two shorter (3.66 Å) and six longer (3.83 Å) Cs–Cl bond lengths. I is bonded in a linear geometry to two equivalent Cl atoms. Both I–Cl bond lengths are 2.57 Å. Cl is bonded to four equivalent Cs and one I atom to form a mixture of distorted corner and edge-sharing ClCs4I trigonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsBi2 by Materials Project

Bi2Cs is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve equivalent Bi atoms. All Cs–Bi bond lengths are 4.08 Å. Bi is bonded to six equivalent Cs and six equivalent Bi atoms to form a mixture of corner, edge, and face-sharing BiCs6Bi6 cuboctahedra. All Bi–Bi bond lengths are 3.48 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsMnCl3 by Materials Project

CsMnCl3 is (Cubic) Perovskite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent MnCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with seven MnCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Cs–Cl bond distances ranging from 3.71–3.84 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent MnCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with seven MnCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Cs–Cl bond distances ranging from 3.71–3.83 Å. In the third Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six equivalent MnCl6 octahedra, faces with eight CsCl12 cuboctahedra, and faces with six MnCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Cs–Cl bond distances ranging from 3.70–3.80 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with two MnCl6 octahedra. There are three shorter (2.54 Å) and three longer (2.56 Å) Mn–Cl bond lengths. In the second Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, corners with three equivalent MnCl6 octahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one MnCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–Cl bond lengths are 2.56 Å. In the third Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, corners with three equivalent MnCl6 octahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one MnCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.55 Å) and three longer (2.56 Å) Mn–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Mn2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two Mn2+ atoms.

36 MATERIALS SCIENCE↗