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At least 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Economic Feasibility Analysis and Engineering System Design Development of Novel Cesium Adsorbents - 18680

Potassium copper hexacyanoferrate-cellulose hydrogel composites (HCF-gels) and potassium copper hexacyanoferrate-embedded poly-citric acid hydrogel film (HPC) were synthesized. In Cs{sup +} removal experiments, HCF-gels exhibited exceptional Cs{sup +} adsorption capacities 2.06-2.32 mmol g{sup -1}. HPC showed a very high Cs{sup +} uptake of 667 mg/g KCuHCF. The adsorbents revealed stable and high Cs{sup +} removal efficiency across a wide pH range. Notably, the adsorbents could adsorb Cs{sup +} selectively in seawater containing Cs{sup +}. The combination of testing and radiation stability results indicated that the performance of the materials are maintained whether irradiated or not. The cost of the HCF-gels and HPC were estimated approximately 13.0055 $/kg and 38.2490 $/kg respectively. This is reasonable cost compared to commercialized Cs{sup +} adsorbents. New pool scrubbing system is designed for engineering system design to apply novel Cs{sup +} adsorbents under severe accident condition. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

Corrosion of Carbon Steel Inside Used Nuclear Fuel Containers - 19492

This paper presents an overview of the carbon steel (CS) corrosion research being conducted by the Radiation Assisted Materials Performance Science (RAMPS) group at Western University, in collaboration with the Canadian Nuclear Waste Management Organization (NWMO) and Canada Natural Science and Engineering Research Council (NSERC). The objective of our studies is to develop a high-fidelity CS corrosion dynamic model that can be used to assess the integrity of the current Canadian used fuel container (UFC) design with confidence. Our key findings, the implications of the findings on corrosion science in general, and the potential consequences of these results on the predictions for long-term UFC integrity are described. Results are presented on the following five themes: chemical kinetics of γ-radiolysis of liquid water and humid air, aqueous corrosion of CS under γ-radiation, corrosion of CS under small water volumes and water filled gaps, Liesegang ring formation in a gel medium, and radiation-induced iron oxide nanoparticle formation from dissolved metal ions. These studies together represent a detailed and integrated examination of the whole CS corrosion system, and in particular, its behaviour under γ-radiation. The key finding of this research is that under certain conditions, the CS corrosion system can exhibit non-linear dynamic behaviours - which can be seen in periodic precipitation patterns and oscillations in measurable system properties such as corrosion potential. This throws into question existing corrosion models that do not account for these types of behaviours. We describe the preliminary steps we have taken in integrating these new understandings into a CS corrosion dynamic model that will be able to make long-term predictions of CS corrosion in the UFC environment. (authors)

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

Long Term Assessment of Radiocesium in Deer, Fish, Soil, and Vegetation at the Savannah River Site

Throughout the Savannah River Site's (SRS) operational history, many radionuclides have been released into the environment. However, due to fallout from weapons testing, the amount released from SRS, its persistence in the environment, and the seclusion of the Site, radiocesium (Cs-137) is one of the most critical radionuclides in the SRS environment. The Effective half-life (Te) is the time it takes for a radionuclide in the environment to decrease by 50% of its initial amount. There are three means of radionuclide removal: Physical: Radioactive decay, sedimentation, and washout; Chemical: Changes in pH, oxidation state or adsorption; Biological: Changes in the food web or translocation. Effective half-life (T{sub e}) = log{sub e}2/λ{sub e} Where λ{sub e} is estimated from the slopes of loge-transformed Cs-137 activity concentrations regressed on year. The objective of this work was to calculate the effective half-life of Cs-137 in various biota at SRS and to perform an assessment of the changes in the effective half life over time. Compared to 2013 data, there is a slight increase in the effective half-lives for fish at most sampling locations. This effective half-life increase is an indication that the rate of Cs-137 loss is starting to plateau. The effective half-life of Cs-137 in SRS fish ranges from 4-11 years. The effective half-life of Cs-137 in soil at the Creek plantation is about 15 years. The effective half-life of Cs-137 in grassy vegetation at the Creek Plantation is about 14 years. The effective half-life of deer hunted on the SRS is about 15.5 years. After termination of all reactor activity by 1980, the Cs-137 activity began to drop drastically.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

High-efficiency perovskite photovoltaic modules achieved via cesium doping

Perovskite solar modules have been attracting increasing attention due to their market potential, yet publications concerned with theintrinsic scale-up potential of different perovskite compositions remain relatively scarce. On the other hand, while great success is being made towards improving the power conversion efficiency (PCE) of perovskite solar cells (PSCs) by cesium cation (Cs + ) doping of the perovskite, more attention is being paid to the perovskite phase stabilization effect of Cs + doping, and less to other properties that are critical to understand and futher improve the PSC's. In this work, moderately-Cs-doped MAPbI 3 was employed as a model perovskite material in order to exclude the phase stabilization effect. Our systematic study revealed the influence of Cs + in organic-inorganic hybrid perovskites on the crystal structure, crystallization process, trap state density, band structure and charge (i.e., ions or photo-carriers) transport. Markedly, it has been observed that Cs + doping can greatly increase the carrier diffusion length in the perovskite films, thus improving the potential to scale-up PSC's.The PCE of small area devices (0.09 cm 2 ) was increased to 21.72% from 19.73%, with decreased hysteresis behavior and increased operational stability (T85 = 1000 h) after Cs + doped, where T85 refers to the retention of 85% of the initial PCE. Moreover, a PCE of 21.08% was obtained for a Cs + -containing perovskite module with an active area > 30 cm 2 , which demonstrates a better "reproducibility" than the reference sample (MAPbI3-based perovskite modules, PCE = 18.26%).

14 SOLAR ENERGY↗
DOE OSTI2020

Materials Data on Cs2Ce10Os2I17 by Materials Project

Cs2Ce10Os2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded to twelve I atoms to form CsI12 cuboctahedra that share corners with fourteen CeOs2I4 octahedra, edges with two equivalent CsI12 cuboctahedra, a faceface with one CsI12 cuboctahedra, and faces with six CeOsI5 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Cs–I bond distances ranging from 4.15–4.48 Å. There are four inequivalent Ce sites. In the first Ce site, Ce is bonded to one Os and five I atoms to form distorted CeOsI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with five CeOs2I4 octahedra, edges with five CeOs2I4 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–10°. The Ce–Os bond length is 2.78 Å. There are a spread of Ce–I bond distances ranging from 3.22–3.41 Å. In the second Ce site, Ce is bonded to one Os and five I atoms to form distorted CeOsI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with four CeOs2I4 octahedra, edges with five CeOs2I4 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Ce–Os bond length is 2.72 Å. There are a spread of Ce–I bond distances ranging from 3.20–3.40 Å. In the third Ce site, Ce is bonded to one Os and five I atoms to form distorted CeOsI5 octahedra that share corners with three equivalent CsI12 cuboctahedra, corners with two CeOsI5 octahedra, edges with six CeOs2I4 octahedra, and a faceface with one CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. The Ce–Os bond length is 2.79 Å. There are a spread of Ce–I bond distances ranging from 3.18–3.42 Å. In the fourth Ce site, Ce is bonded to two equivalent Os and four I atoms to form CeOs2I4 octahedra that share corners with four equivalent CsI12 cuboctahedra, corners with three CeOs2I4 octahedra, and edges with eight CeOs2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are one shorter (2.81 Å) and one longer (2.90 Å) Ce–Os bond lengths. There are a spread of Ce–I bond distances ranging from 3.29–3.46 Å. Os is bonded to six Ce atoms to form edge-sharing OsCe6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to two equivalent Cs and three Ce atoms. In the second I site, I is bonded in a 5-coordinate geometry to two equivalent Cs and three Ce atoms. In the third I site, I is bonded in a distorted square co-planar geometry to four Ce atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to one Cs and three Ce atoms. In the fifth I site, I is bonded in a 4-coordinate geometry to two equivalent Cs and two Ce atoms. In the sixth I site, I is bonded in a 4-coordinate geometry to one Cs and three Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs7NbIn3As5 by Materials Project

Cs7NbIn3As5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Cs1+ sites. In the first 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 3.61–4.23 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.68–4.12 Å. In the third 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 3.73–3.87 Å. In the fourth 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 3.56–4.05 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.60–4.00 Å. In the sixth 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 3.63–4.12 Å. In the seventh 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 3.81–3.97 Å. Nb5+ is bonded in a tetrahedral geometry to four As3- atoms. There are a spread of Nb–As bond distances ranging from 2.43–2.56 Å. There are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.83–2.95 Å. In the second In1+ site, In1+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.87–2.91 Å. In the third In1+ site, In1+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.83–2.97 Å. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to six Cs1+, one Nb5+, and two In1+ atoms. In the second As3- site, As3- is bonded in a 1-coordinate geometry to five Cs1+, one Nb5+, and two In1+ atoms. In the third As3- site, As3- is bonded in a 1-coordinate geometry to four Cs1+, one Nb5+, and two In1+ atoms. In the fourth As3- site, As3- is bonded in a 9-coordinate geometry to six Cs1+ and three In1+ atoms. In the fifth As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on CsBaMg6 by Materials Project

CsBaMg6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to two equivalent Ba and ten Mg atoms to form distorted CsBa2Mg10 cuboctahedra that share corners with six equivalent CsBa2Mg10 cuboctahedra, edges with four equivalent BaCs2Mg10 cuboctahedra, faces with two equivalent CsBa2Mg10 cuboctahedra, and faces with two equivalent BaCs2Mg10 cuboctahedra. Both Cs–Ba bond lengths are 3.60 Å. There are a spread of Cs–Mg bond distances ranging from 3.49–3.91 Å. Ba is bonded to two equivalent Cs and ten Mg atoms to form BaCs2Mg10 cuboctahedra that share corners with six equivalent BaCs2Mg10 cuboctahedra, edges with four equivalent CsBa2Mg10 cuboctahedra, faces with two equivalent CsBa2Mg10 cuboctahedra, and faces with two equivalent BaCs2Mg10 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.47–3.95 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Cs, two equivalent Ba, and six Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.33–3.56 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms. There are four shorter (3.30 Å) and two longer (3.43 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs, two equivalent Ba, and six Mg atoms. There are one shorter (3.09 Å) and one longer (3.47 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba and eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on CsMg14C by Materials Project

CsMg14C crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to ten Mg and two equivalent C atoms to form CsMg10C2 cuboctahedra that share corners with six equivalent CsMg10C2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.32–3.46 Å. Both Cs–C bond lengths are 3.47 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent CsMg10C2 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.45 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CsMg10C2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.36 Å. In the third Mg site, Mg is bonded in a single-bond geometry to two equivalent Cs, two equivalent Mg, and one C atom. Both Mg–Mg bond lengths are 3.23 Å. The Mg–C bond length is 2.14 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with four equivalent CsMg10C2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.37 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to one Cs and five Mg atoms. There are one shorter (3.33 Å) and one longer (3.36 Å) Mg–Mg bond lengths. In the sixth Mg site, Mg is bonded in a 1-coordinate geometry to one Cs and five Mg atoms. Both Mg–Mg bond lengths are 3.16 Å. In the seventh Mg site, Mg is bonded in a 11-coordinate geometry to eleven Mg atoms. C is bonded in an L-shaped geometry to two equivalent Cs and two equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg14SiO16 by Materials Project

CsMg14SiO16 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs is bonded to six O atoms to form CsO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.23 Å) and four longer (2.52 Å) Cs–O bond lengths. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent SiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.87–2.32 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.19–2.24 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CsO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 2.09–2.30 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CsO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 2.09–2.30 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one CsO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Mg–O bond distances ranging from 2.18–2.24 Å. Si is bonded to six O atoms to form SiO6 octahedra that share corners with two equivalent SiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.07 Å) and two longer (2.23 Å) Si–O bond lengths. There are nine inequivalent O sites. In the first O site, O is bonded to five Mg and one Si atom to form a mixture of edge and corner-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O site, O is bonded to one Cs and five Mg atoms to form a mixture of distorted edge and corner-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. Both O–Mg bond lengths are 2.24 Å. In the third O site, O is bonded to one Cs and five Mg atoms to form a mixture of distorted edge and corner-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. All O–Mg bond lengths are 2.24 Å. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O site, O is bonded to four equivalent Mg and two equivalent Si atoms to form OMg4Si2 octahedra that share corners with six OMg4Si2 octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Si2 octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to two equivalent Cs and four Mg atoms to form OCs2Mg4 octahedra that share corners with six OMg6 octahedra and edges with twelve OCsMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to one Cs and five Mg atoms to form a mixture of distorted edge and corner-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. The O–Mg bond length is 1.87 Å. In the ninth O site, O is bonded to one Cs and five Mg atoms to form a mixture of distorted edge and corner-sharing OCsMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are one shorter (1.87 Å) and two longer (2.24 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2LaN5O17 by Materials Project

Cs2LaN5O17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs is bonded to eight O atoms to form distorted CsO8 hexagonal bipyramids that share corners with two equivalent LaO12 cuboctahedra, corners with four equivalent CsO8 hexagonal bipyramids, an edgeedge with one LaO12 cuboctahedra, and an edgeedge with one CsO8 hexagonal bipyramid. There are a spread of Cs–O bond distances ranging from 3.06–3.38 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with four equivalent CsO8 hexagonal bipyramids and edges with two equivalent CsO8 hexagonal bipyramids. There are a spread of La–O bond distances ranging from 2.60–2.77 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 are a spread of N–O bond distances ranging from 1.25–1.28 Å. 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 1.25–1.28 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cs, one La, and one N atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one N atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Cs, one La, and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Cs, one La, and one N atom. In the sixth O site, O is bonded in a distorted 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 La and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a single-bond geometry to one La atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg6Zn by Materials Project

CsMg6Zn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight Mg and two equivalent Zn atoms. There are a spread of Cs–Mg bond distances ranging from 3.73–4.19 Å. There are one shorter (3.72 Å) and one longer (3.73 Å) Cs–Zn bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Cs, five Mg, and one Zn atom. There are a spread of Mg–Mg bond distances ranging from 2.97–3.23 Å. The Mg–Zn bond length is 2.80 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to two equivalent Cs and six Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.21–3.28 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Cs, four Mg, and two equivalent Zn atoms. Both Mg–Zn bond lengths are 2.82 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Mg atoms. Zn is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg6Cu by Materials Project

CsMg6Cu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to ten Mg and two equivalent Cu atoms to form a mixture of corner and face-sharing CsMg10Cu2 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.29–3.62 Å. Both Cs–Cu bond lengths are 3.41 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Cs, five Mg, and one Cu atom. There are a spread of Mg–Mg bond distances ranging from 3.02–3.29 Å. The Mg–Cu bond length is 2.61 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. There are two shorter (3.30 Å) and four longer (3.32 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Cs, five Mg, and two equivalent Cu atoms. The Mg–Mg bond length is 3.25 Å. Both Mg–Cu bond lengths are 3.19 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs and eight Mg atoms. Cu is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsFe3P3O14 by Materials Project

CsFe3P3O14 crystallizes in the monoclinic C2/c 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 3.26–3.49 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. In the second Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.90–2.11 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO5 trigonal bipyramids and an edgeedge with one FeO6 octahedra. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Fe, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Fe, and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one Cs and one Fe atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Fe, and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Cs, one Fe, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNb2(SiO3)8 by Materials Project

CsNb2(SiO3)8 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 3.29–3.67 Å. Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with five SiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.92–2.09 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–34°. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cs and one Si atom. In the second O site, O is bonded in a single-bond geometry to one Nb atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Nb and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Nb, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Nb, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Cs and two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Cs and two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Nb and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Nb and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on CsIn(SO5)2 by Materials Project

CsIn(SO5)2 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 3.16–3.59 Å. In is bonded to six O atoms to form InO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.17–2.19 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cs and one In atom. In the second O site, O is bonded in a single-bond geometry to one Cs and one S atom. In the third O site, O is bonded in a single-bond geometry to two equivalent Cs and one S atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Cs, one In, and one S atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Cs, one In, and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on CsS2(O3F)2 by Materials Project

CsS2(O3F)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to ten O and two equivalent F atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.71 Å. Both Cs–F bond lengths are 3.47 Å. S is bonded in a tetrahedral geometry to three O and one F atom. There is two shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. The S–F bond length is 1.61 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Cs and one S atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Cs and one S atom. In the third O site, O is bonded in a single-bond geometry to one Cs and one S atom. F is bonded in a single-bond geometry to one Cs and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Cs2MnOF5 by Materials Project

Cs2MnOF5 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Cs is bonded to two equivalent O and ten F atoms to form distorted CsO2F10 cuboctahedra that share corners with twelve equivalent CsO2F10 cuboctahedra, faces with six equivalent CsO2F10 cuboctahedra, and faces with four equivalent MnF6 octahedra. Both Cs–O bond lengths are 3.48 Å. There are a spread of Cs–F bond distances ranging from 3.16–3.38 Å. Mn is bonded to six F atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra and faces with eight equivalent CsO2F10 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–F bond distances ranging from 1.87–2.09 Å. O is bonded in a distorted rectangular see-saw-like geometry to four equivalent Cs atoms. There are three inequivalent F sites. In the first F site, F is bonded in a linear geometry to four equivalent Cs and two equivalent Mn atoms. In the second F site, F is bonded in a single-bond geometry to four equivalent Cs and one Mn atom. In the third F site, F is bonded in a single-bond geometry to four equivalent Cs and one Mn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5Te3 by Materials Project

Cs5Te3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te+1.67- atoms. There are a spread of Cs–Te bond distances ranging from 3.99–4.12 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te+1.67- atoms. There are a spread of Cs–Te bond distances ranging from 3.99–4.13 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te+1.67- atoms. There are a spread of Cs–Te bond distances ranging from 4.03–4.15 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te+1.67- atoms. There are a spread of Cs–Te bond distances ranging from 4.03–4.14 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Te+1.67- atoms. Both Cs–Cs bond lengths are 3.42 Å. All Cs–Te bond lengths are 3.73 Å. There are three inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded in a 10-coordinate geometry to eight Cs1+ and two equivalent Te+1.67- atoms. There are one shorter (3.11 Å) and one longer (3.72 Å) Te–Te bond lengths. In the second Te+1.67- site, Te+1.67- is bonded in a 10-coordinate geometry to ten Cs1+ atoms. In the third Te+1.67- site, Te+1.67- is bonded in a 10-coordinate geometry to ten Cs1+ atoms.

36 MATERIALS SCIENCE↗