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At least 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Aqueous Na-ion redox flow battery with ceramic NaSICON membrane

A redox flow battery is described herein that has a sodium-super-ionic-conductor NaSICON barrier disposed between an anolyte chamber of the battery and the catholyte chamber of the battery. The NaSICON barrier prevents crossover of solvents or active redox species between the anolyte chamber and the catholyte chamber, while permitting transport of sodium ions between the chambers. In exemplary embodiments, the anolyte chamber includes an anolyte solution that comprises a first active redox species dissolved in a first solvent, while the catholyte chamber includes a catholyte solution that comprises a second active redox species dissolved in a second solvent.

25 ENERGY STORAGE↗
DOE OSTI2023

NA-213 Presentation.pdf

The Savannah River National Laboratory (SRNL) is one of 17 United States Department of Energy (DOE) National Laboratories. SRNL, a multi-program national laboratory, is a leading research and development institution for the Offices of Environmental Management and Legacy Management at the U.S. Department of Energy and the Weapons and Nonproliferation programs for the National Nuclear Security Administration. Battelle Savannah River Alliance, LLC (BSRA), a not-for-profit limited liability company, manages and operates SRNL for the DOE. BSRA board leadership includes Battelle Memorial Institute, Clemson University, University of South Carolina, South Carolina State University, University of Georgia, and Georgia Institute of Technology. Battelle Memorial Institute and the five universities are joined in partnership with preferred subcontractors TechSource and Longenecker & Associates with the singular purpose of maintaining SRNL as a best-in-class national laboratory. Scientists and Engineers at SRNL use leading edge science and technology to advance the Department of Energy’s critical mission outcomes.

Hasty, Timothy C.↗
DOE OSTI2024

Avancando na Transicao Energetica: Desafios e Estrategias para a Implantacao Sustentavel de FV

As the world embarks on an ambitious journey towards global decarbonization, the spotlight turns to photovoltaic (PV) technology as a cornerstone for sustainable energy solutions. This talk delves into the current status and projections of PV for the World, US and Brasil, and the necessary considerations to do this increase in manufacturing and deployment sustainably. With the projected scale of deployment, the industry faces significant challenges related to material demand and the management of PV modules at their end of life. The principles of the Circular Economy (CE) and its associated R-Actions - Reduce, Reuse, Recycle, among others - present a promising framework to address these challenges by mitigating end-of-life management and material sourcing concerns. However, traditional CE metrics, often focused solely on mass, fall short by excluding vital energy flow considerations. In this talk, we will highlight how various metrics are needed to understand sustainable PV solutions, how continuing the search for increased efficiency can significantly reduce material demands and enhance energy metrics, while strategies around material circularity and module lifetime and reliability improvements will offer substantial reductions in both material and energy demands.

Brasil↗
DOE OSTI2024

Bias Correction and Statistical Downscaling of Solar Radiation Using NA-CORDEX and the NSRDB

The current state-of-art for estimating long-term PV production uses long-term estimates of solar radiation variables, such as global horizontal irradiance (GHI), from previous years. This data is used in models such as the System Advisor Model (SAM) or PYSyst to predict annual production for a PV plant. This information is then used to estimate the production over the next 20 years (a typical plant lifetime) under the assumption that the variability over the current period is representative of the future. As the PV industry moves to extend plant lifetimes to 50 years the current assumptions of representativeness of weather may not be appropriate. This is especially true as our climate changes rapidly. To assess long-term PV production, future projections for solar radiation based on projected carbon emissions are readily available in regional and global climate models. However, climate model projections contain inherent biases that may need to be corrected for accurate analysis of future projections of climate variables. Several studies have analyzed projections of solar radiation for future years, however the accuracy of the model output compared to current and historic data has not been widely studied. Chen (2021) showed that available climate models do not accurately represent solar radiation in some cases, over-projecting GHI at the surface while under-projecting its obstructions, such as clouds and aerosols. This works aims to (1) increase understanding of the accuracy of solar radiation currently available in global and regional climate models and (2) implement bias correction through linear models based on reanalysis data compared to observed solar radiation. The latter aim will be conducted using available observed solar radiation data and modeled data from several regional climate models (RCMs). The bias correction method will be applied to projections of solar radiation resulting in a more accurate representation of the future of solar production.

climate data↗
DOE OSTI2025

Corrosion of Wrought and LPBF 316H in Molten Eutectic Na-Mg Chloride Salt

This presentation shows experimental work at INL evaluating the corrosion behavior of wrought and laser powder bed fusion (LPBF) 316H stainless steel (SS) in chloride molten salt systems. This evaluation focuses on understanding the relationship between the material’s as-built characteristics and its corrosion performance, the effects of acid cleaning and descaling before corrosion.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Materials Data on Na16Be8H15 by Materials Project

Na16Be8H15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are forty-eight inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to three H atoms. There are a spread of Na–H bond distances ranging from 2.33–2.61 Å. In the second Na site, Na is bonded in a 1-coordinate geometry to one H atom. The Na–H bond length is 2.59 Å. In the third Na site, Na is bonded in a 1-coordinate geometry to one H atom. The Na–H bond length is 2.53 Å. In the fourth Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.26–2.40 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to three H atoms. There are a spread of Na–H bond distances ranging from 2.34–2.56 Å. In the sixth Na site, Na is bonded in a 3-coordinate geometry to one Be and two H atoms. The Na–Be bond length is 2.94 Å. Both Na–H bond lengths are 2.56 Å. In the seventh Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.30–2.38 Å. In the eighth Na site, Na is bonded in a 2-coordinate geometry to two H atoms. There are one shorter (2.35 Å) and one longer (2.43 Å) Na–H bond lengths. In the ninth Na site, Na is bonded in a 4-coordinate geometry to three H atoms. There are a spread of Na–H bond distances ranging from 2.37–2.46 Å. In the tenth Na site, Na is bonded in a 1-coordinate geometry to three Be and three H atoms. There are a spread of Na–Be bond distances ranging from 2.88–3.12 Å. There are a spread of Na–H bond distances ranging from 2.58–2.70 Å. In the eleventh Na site, Na is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Na–H bond distances ranging from 2.26–2.55 Å. In the twelfth Na site, Na is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Na–H bond distances ranging from 2.26–2.48 Å. In the thirteenth Na site, Na is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Na–H bond distances ranging from 2.30–2.44 Å. In the fourteenth Na site, Na is bonded in a 1-coordinate geometry to one H atom. The Na–H bond length is 2.53 Å. In the fifteenth Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.27–2.44 Å. In the sixteenth Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.44 Å) and one longer (2.48 Å) Na–H bond lengths. In the seventeenth Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.33 Å) and one longer (2.39 Å) Na–H bond lengths. In the eighteenth Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.23–2.54 Å. In the nineteenth Na site, Na is bonded in a distorted square co-planar geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.24–2.46 Å. In the twentieth Na site, Na is bonded in a 1-coordinate geometry to three H atoms. There are a spread of Na–H bond distances ranging from 2.44–2.61 Å. In the twenty-first Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.35–2.49 Å. In the twenty-second Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.28–2.43 Å. In the twenty-third Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.34 Å) and one longer (2.41 Å) Na–H bond lengths. In the twenty-fourth Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.33–2.40 Å. In the twenty-fifth Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. Both Na–H bond lengths are 2.39 Å. In the twenty-sixth Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.40 Å) and one longer (2.44 Å) Na–H bond lengths. In the twenty-seventh Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) Na–H bond lengths. In the twenty-eighth Na site, Na is bonded in a 4-coordinate geometry to three H atoms. There are a spread of Na–H bond distances ranging from 2.35–2.55 Å. In the twenty-ninth Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.26–2.38 Å. In the thirtieth Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.29–2.41 Å. In the thirty-first Na site, Na is bonded in a 6-coordinate geometry to three Be and three H atoms. There are a spread of Na–Be bond distances ranging from 2.88–3.11 Å. There are a spread of Na–H bond distances ranging from 2.59–2.72 Å. In the thirty-second Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.31 Å) and one longer (2.48 Å) Na–H bond lengths. In the thirty-third Na site, Na is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Na–H bond distances ranging from 2.25–2.50 Å. In the thirty-fourth Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.30–2.40 Å. In the thirty-fifth Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.31–2.40 Å. In the thirty-sixth Na site, Na is bonded in a 2-coordinate geometry to two H atoms. There are one shorter (2.39 Å) and one longer (2.44 Å) Na–H bond lengths. In the thirty-seventh Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.27–2.43 Å. In the thirty-eighth Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.24–2.39 Å. In the thirty-ninth Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.28–2.44 Å. In the fortieth Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.31 Å) and one longer (2.38 Å) Na–H bond lengths. In the forty-first Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.46 Å) and one longer (2.55 Å) Na–H bond lengths. In the forty-second Na site, Na is bonded in a 2-coordinate geometry to two H atoms. There are one shorter (2.44 Å) and one longer (2.56 Å) Na–H bond lengths. In the forty-third Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.33–2.42 Å. In the forty-fourth Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.32–2.39 Å. In the forty-fifth Na site, Na is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Na–H bond distances ranging from 2.23–2.53 Å. In the forty-sixth Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Na–H bond lengths. In the forty-seventh Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.39 Å) and one longer (2.41 Å) Na–H bond lengths. In the forty-eighth Na site, Na is bonded in a distorted bent 120 degrees geometry to two H atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Na–H bond lengths. There are twenty-four inequivalent Be sites. In the first Be site, Be is bonded in a distorted bent 120 degrees geometry to one Na and two H atoms. There is one shorter (1.40 Å) and one longer (1.42 Å) Be–H bond length. In the second Be site, Be is bonded in a single-bond geometry to one Na and one H atom. The Be–H bond length is 1.43 Å. In the third Be site, Be is bonded in a single-bond geometry to one Na and one H atom. The Be–H bond length is 1.43 Å. In the fourth Be site, Be is bonded in a water-like geometry to two H atoms. Both Be–H bond lengths are 1.42 Å. In the fifth Be site, Be is bonded in a bent 120 degrees geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the sixth Be site, Be is bonded in a bent 120 degrees geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the seventh Be site, Be is bonded in a single-bond geometry to one Na and one H atom. The Be–H bond length is 1.43 Å. In the eighth Be site, Be is bonded in a distorted bent 120 degrees geometry to one Na and two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the ninth Be site, Be is bonded in a water-like geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the tenth Be site, Be is bonded in a bent 120 degrees geometry to two H atoms. Both Be–H bond lengths are 1.42 Å. In the eleventh Be site, Be is bonded in a bent 120 degrees geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the twelfth Be site, Be is bonded in a water-like geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the thirteenth Be site, Be is bonded in a distorted water-like geometry to two H atoms. Both Be–H bond lengths are 1.42 Å. In the fourteenth Be site, Be is bonded in a water-like geometry to two H atoms. Both Be–H bond lengths are 1.42 Å. In the fifteenth Be site, Be is bonded in a water-like geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the sixteenth Be site, Be is bonded in a bent 120 degrees geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the seventeenth Be site, Be is bonded in a water-like geometry to one Na and two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the eighteenth Be site, Be is bonded in a bent 120 degrees geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the nineteenth Be site, Be is bonded in a water-like geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the twentieth Be site, Be is bonded in a bent 120 degrees geometry to two H atoms. Both Be–H bond lengths are 1.42 Å. In the twenty-first Be site, Be is bonded in a water-like geometry to two H atoms. Both Be–H bond lengths are 1.42 Å. In the twenty-second Be site, Be is bonded in a bent 120 degrees geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the twenty-third Be site, Be is bonded in a water-like geometry to two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. In the twenty-fourth Be site, Be is bonded in a water-like geometry to one Na and two H atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) Be–H bond length. There are forty-five inequivalent H sites. In the first H site, H is bonded to three Na and one Be atom to form distorted corner-sharing HNa3Be tetrahedra. In the second H site, H is bonded in a 4-coordinate geometry to three Na and one Be atom. In the third H site, H is bonded in a 1-coordinate geometry to three Na and one Be atom. In the fourth H site, H is bonded to four Na and one Be atom to form distorted corner-sharing HNa4Be trigonal bipyramids. In the fifth H site, H is bonded in a 1-coordinate geometry to three Na and one Be atom. In the sixth H site, H is bonded in a distorted rectangular see-saw-like geometry to three Na and one Be atom. In the seventh H site, H is bonded in a distorted rectangular see-saw-li

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na20Zn8Sn11 by Materials Project

Na20Zn8Sn11 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are twenty inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to one Na, four Zn, and five Sn atoms. The Na–Na bond length is 3.65 Å. There are a spread of Na–Zn bond distances ranging from 3.23–3.38 Å. There are a spread of Na–Sn bond distances ranging from 3.19–3.64 Å. In the second Na site, Na is bonded in a 1-coordinate geometry to five Zn and four Sn atoms. There are a spread of Na–Zn bond distances ranging from 3.25–3.32 Å. There are a spread of Na–Sn bond distances ranging from 3.20–3.49 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to one Na, three Zn, and five Sn atoms. The Na–Na bond length is 3.70 Å. There are a spread of Na–Zn bond distances ranging from 3.25–3.37 Å. There are a spread of Na–Sn bond distances ranging from 3.21–3.51 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to four Zn and four Sn atoms. There are a spread of Na–Zn bond distances ranging from 3.25–3.37 Å. There are a spread of Na–Sn bond distances ranging from 3.24–3.48 Å. In the fifth Na site, Na is bonded in a 2-coordinate geometry to three Zn and six Sn atoms. There are a spread of Na–Zn bond distances ranging from 3.31–3.35 Å. There are a spread of Na–Sn bond distances ranging from 3.19–3.65 Å. In the sixth Na site, Na is bonded in a 9-coordinate geometry to five Zn and four Sn atoms. There are a spread of Na–Zn bond distances ranging from 3.18–3.30 Å. There are a spread of Na–Sn bond distances ranging from 3.20–3.51 Å. In the seventh Na site, Na is bonded in a distorted trigonal planar geometry to one Zn and two Sn atoms. The Na–Zn bond length is 2.97 Å. There are one shorter (3.14 Å) and one longer (3.18 Å) Na–Sn bond lengths. In the eighth Na site, Na is bonded in a distorted trigonal planar geometry to one Na, one Zn, and two Sn atoms. The Na–Na bond length is 3.40 Å. The Na–Zn bond length is 2.97 Å. There are one shorter (3.15 Å) and one longer (3.17 Å) Na–Sn bond lengths. In the ninth Na site, Na is bonded in a 5-coordinate geometry to one Na, one Zn, and four Sn atoms. The Na–Na bond length is 3.50 Å. The Na–Zn bond length is 3.25 Å. There are a spread of Na–Sn bond distances ranging from 3.28–3.43 Å. In the tenth Na site, Na is bonded in a 5-coordinate geometry to one Zn and four Sn atoms. The Na–Zn bond length is 3.35 Å. There are a spread of Na–Sn bond distances ranging from 3.28–3.46 Å. In the eleventh Na site, Na is bonded to four Sn atoms to form distorted NaSn4 tetrahedra that share corners with two equivalent ZnNa5Sn2 octahedra, corners with three NaSn4 tetrahedra, and edges with two NaNaSn4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–85°. There are a spread of Na–Sn bond distances ranging from 3.30–3.50 Å. In the twelfth Na site, Na is bonded to four Sn atoms to form distorted NaSn4 tetrahedra that share corners with two equivalent ZnNa5Sn2 octahedra, corners with three NaNaSn4 tetrahedra, and edges with two NaSn4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–85°. There are a spread of Na–Sn bond distances ranging from 3.31–3.51 Å. In the thirteenth Na site, Na is bonded in a 4-coordinate geometry to one Na, one Zn, and five Sn atoms. The Na–Na bond length is 3.57 Å. The Na–Zn bond length is 3.44 Å. There are a spread of Na–Sn bond distances ranging from 3.36–3.54 Å. In the fourteenth Na site, Na is bonded in a 5-coordinate geometry to two Zn and four Sn atoms. There are one shorter (3.39 Å) and one longer (3.51 Å) Na–Zn bond lengths. There are a spread of Na–Sn bond distances ranging from 3.34–3.42 Å. In the fifteenth Na site, Na is bonded in a 5-coordinate geometry to one Na, two Zn, and four Sn atoms. The Na–Na bond length is 3.55 Å. There are one shorter (3.31 Å) and one longer (3.54 Å) Na–Zn bond lengths. There are a spread of Na–Sn bond distances ranging from 3.28–3.40 Å. In the sixteenth Na site, Na is bonded in a 6-coordinate geometry to two Zn and four Sn atoms. There are one shorter (3.35 Å) and one longer (3.44 Å) Na–Zn bond lengths. There are a spread of Na–Sn bond distances ranging from 3.32–3.42 Å. In the seventeenth Na site, Na is bonded in a 5-coordinate geometry to seven Na, three Zn, and four Sn atoms. The Na–Na bond length is 3.80 Å. There are a spread of Na–Zn bond distances ranging from 3.27–3.66 Å. There are a spread of Na–Sn bond distances ranging from 3.34–3.43 Å. In the eighteenth Na site, Na is bonded in a 4-coordinate geometry to two Zn and four Sn atoms. There are one shorter (3.41 Å) and one longer (3.45 Å) Na–Zn bond lengths. There are a spread of Na–Sn bond distances ranging from 3.35–3.40 Å. In the nineteenth Na site, Na is bonded to one Na and four Sn atoms to form distorted NaNaSn4 tetrahedra that share a cornercorner with one ZnNa5Sn2 octahedra, corners with three NaSn4 tetrahedra, an edgeedge with one ZnNa5Sn2 octahedra, and edges with two NaSn4 tetrahedra. The corner-sharing octahedral tilt angles are 85°. There are a spread of Na–Sn bond distances ranging from 3.31–3.55 Å. In the twentieth Na site, Na is bonded to four Sn atoms to form distorted NaSn4 tetrahedra that share corners with two equivalent ZnNa5Sn2 octahedra, corners with three NaSn4 tetrahedra, and edges with two NaNaSn4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–85°. There are a spread of Na–Sn bond distances ranging from 3.32–3.54 Å. There are eight inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to five Na, two Zn, and four Sn atoms. There are one shorter (2.78 Å) and one longer (2.82 Å) Zn–Zn bond lengths. There are a spread of Zn–Sn bond distances ranging from 2.80–2.99 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to five Na, three Zn, and three Sn atoms. There are a spread of Zn–Zn bond distances ranging from 2.82–2.87 Å. There are two shorter (2.83 Å) and one longer (2.87 Å) Zn–Sn bond lengths. In the third Zn site, Zn is bonded to five Na and two Sn atoms to form distorted ZnNa5Sn2 octahedra that share a cornercorner with one SnNa9Zn3 cuboctahedra, corners with seven NaSn4 tetrahedra, and an edgeedge with one NaNaSn4 tetrahedra. Both Zn–Sn bond lengths are 2.59 Å. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to five Na, two Zn, and four Sn atoms. The Zn–Zn bond length is 2.73 Å. There are a spread of Zn–Sn bond distances ranging from 2.84–2.91 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to five Na, two Zn, and four Sn atoms. The Zn–Zn bond length is 2.83 Å. There are a spread of Zn–Sn bond distances ranging from 2.84–2.91 Å. In the sixth Zn site, Zn is bonded in a 11-coordinate geometry to five Na, one Zn, and five Sn atoms. There are a spread of Zn–Sn bond distances ranging from 2.66–3.09 Å. In the seventh Zn site, Zn is bonded in a 11-coordinate geometry to five Na, three Zn, and three Sn atoms. There are one shorter (2.72 Å) and one longer (2.85 Å) Zn–Zn bond lengths. There are a spread of Zn–Sn bond distances ranging from 2.70–2.93 Å. In the eighth Zn site, Zn is bonded in a 11-coordinate geometry to five Na, four Zn, and two Sn atoms. The Zn–Zn bond length is 2.69 Å. There are one shorter (2.85 Å) and one longer (2.88 Å) Zn–Sn bond lengths. There are eleven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to nine Na and one Zn atom. In the second Sn site, Sn is bonded in a 10-coordinate geometry to nine Na and one Zn atom. In the third Sn site, Sn is bonded in a 11-coordinate geometry to five Na, three Zn, and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.97–3.00 Å. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to eight Na and one Zn atom. In the fifth Sn site, Sn is bonded in a 9-coordinate geometry to eight Na and one Zn atom. In the sixth Sn site, Sn is bonded in a 11-coordinate geometry to six Na, four Zn, and one Sn atom. The Sn–Sn bond length is 2.99 Å. In the seventh Sn site, Sn is bonded in a 11-coordinate geometry to six Na, four Zn, and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the eighth Sn site, Sn is bonded in a 12-coordinate geometry to nine Na, two Zn, and one Sn atom. In the ninth Sn site, Sn is bonded to nine Na and three Zn atoms to form SnNa9Zn3 cuboctahedra that share a cornercorner with one ZnNa5Sn2 octahedra and edges with three equivalent SnNa9Zn3 cuboctahedra. The corner-sharing octahedral tilt angles are 67°. In the tenth Sn site, Sn is bonded in a 11-coordinate geometry to six Na, three Zn, and two Sn atoms. In the eleventh Sn site, Sn is bonded in a 11-coordinate geometry to six Na, four Zn, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7Na17(ZnSn2)4 by Materials Project

K7Na17(ZnSn2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to one Na, one Zn, and three Sn atoms. The K–Na bond length is 4.11 Å. The K–Zn bond length is 3.40 Å. There are a spread of K–Sn bond distances ranging from 3.65–4.01 Å. In the second K site, K is bonded in a 2-coordinate geometry to one Na, one Zn, and three Sn atoms. The K–Na bond length is 3.73 Å. The K–Zn bond length is 3.41 Å. There are a spread of K–Sn bond distances ranging from 3.66–4.01 Å. In the third K site, K is bonded in a 2-coordinate geometry to one Zn and four Sn atoms. The K–Zn bond length is 3.42 Å. There are a spread of K–Sn bond distances ranging from 3.68–4.07 Å. In the fourth K site, K is bonded in a 2-coordinate geometry to one Zn and three Sn atoms. The K–Zn bond length is 3.41 Å. There are a spread of K–Sn bond distances ranging from 3.67–4.08 Å. In the fifth K site, K is bonded in a 4-coordinate geometry to four Sn atoms. There are a spread of K–Sn bond distances ranging from 3.66–3.87 Å. In the sixth K site, K is bonded in a 4-coordinate geometry to four Sn atoms. There are a spread of K–Sn bond distances ranging from 3.64–3.86 Å. In the seventh K site, K is bonded in a 4-coordinate geometry to four Sn atoms. There are a spread of K–Sn bond distances ranging from 3.64–3.86 Å. There are seventeen inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to one Zn and two Sn atoms. The Na–Zn bond length is 3.07 Å. There are one shorter (3.34 Å) and one longer (3.43 Å) Na–Sn bond lengths. In the second Na site, Na is bonded in a 3-coordinate geometry to one Zn and two Sn atoms. The Na–Zn bond length is 3.06 Å. There are one shorter (3.28 Å) and one longer (3.42 Å) Na–Sn bond lengths. In the third Na site, Na is bonded in a 3-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.08 Å. There are a spread of Na–Sn bond distances ranging from 3.29–3.72 Å. In the fourth Na site, Na is bonded in a 3-coordinate geometry to one Na, one Zn, and three Sn atoms. The Na–Na bond length is 3.90 Å. The Na–Zn bond length is 3.09 Å. There are a spread of Na–Sn bond distances ranging from 3.27–3.73 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.22 Å. There are a spread of Na–Sn bond distances ranging from 3.32–3.51 Å. In the sixth Na site, Na is bonded in a 4-coordinate geometry to one Na, one Zn, and three Sn atoms. The Na–Na bond length is 3.71 Å. The Na–Zn bond length is 3.20 Å. There are a spread of Na–Sn bond distances ranging from 3.30–3.54 Å. In the seventh Na site, Na is bonded in a 4-coordinate geometry to one Na, one Zn, and three Sn atoms. The Na–Na bond length is 3.67 Å. The Na–Zn bond length is 3.23 Å. There are a spread of Na–Sn bond distances ranging from 3.33–3.49 Å. In the eighth Na site, Na is bonded in a 4-coordinate geometry to one Na, one Zn, and three Sn atoms. The Na–Na bond length is 3.71 Å. The Na–Zn bond length is 3.21 Å. There are a spread of Na–Sn bond distances ranging from 3.33–3.53 Å. In the ninth Na site, Na is bonded in a 3-coordinate geometry to one Na, one Zn, and three Sn atoms. The Na–Na bond length is 3.84 Å. The Na–Zn bond length is 3.11 Å. There are a spread of Na–Sn bond distances ranging from 3.29–3.42 Å. In the tenth Na site, Na is bonded in a 4-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.13 Å. There are a spread of Na–Sn bond distances ranging from 3.31–3.41 Å. In the eleventh Na site, Na is bonded in a 3-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.12 Å. There are a spread of Na–Sn bond distances ranging from 3.30–3.43 Å. In the twelfth Na site, Na is bonded in a 3-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.13 Å. There are a spread of Na–Sn bond distances ranging from 3.30–3.42 Å. In the thirteenth Na site, Na is bonded in a 3-coordinate geometry to one Na and three Sn atoms. The Na–Na bond length is 3.60 Å. There are a spread of Na–Sn bond distances ranging from 3.33–3.39 Å. In the fourteenth Na site, Na is bonded in a 3-coordinate geometry to three Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.34–3.44 Å. In the fifteenth Na site, Na is bonded in a 3-coordinate geometry to three Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.29–3.42 Å. In the sixteenth Na site, Na is bonded in a 3-coordinate geometry to three Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.31–3.43 Å. In the seventeenth Na site, Na is bonded in a 12-coordinate geometry to two K, six Na, and four Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.58–3.86 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to one K, three Na, and two Sn atoms. There are one shorter (2.60 Å) and one longer (2.63 Å) Zn–Sn bond lengths. In the second Zn site, Zn is bonded in a 6-coordinate geometry to one K, three Na, and two Sn atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Zn–Sn bond lengths. In the third Zn site, Zn is bonded in a 6-coordinate geometry to one K, three Na, and two Sn atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Zn–Sn bond lengths. In the fourth Zn site, Zn is bonded in a 6-coordinate geometry to one K, three Na, and two Sn atoms. There are one shorter (2.59 Å) and one longer (2.62 Å) Zn–Sn bond lengths. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to two K, seven Na, and one Zn atom. In the second Sn site, Sn is bonded in a 10-coordinate geometry to three K, six Na, and one Zn atom. In the third Sn site, Sn is bonded in a 10-coordinate geometry to three K, six Na, and one Zn atom. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to two K, seven Na, and one Zn atom. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to three K, six Na, and one Zn atom. In the sixth Sn site, Sn is bonded in a 1-coordinate geometry to two K, six Na, and one Zn atom. In the seventh Sn site, Sn is bonded in a 12-coordinate geometry to five K, six Na, and one Zn atom. In the eighth Sn site, Sn is bonded in a 12-coordinate geometry to five K, six Na, and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na13Ca7S12Cl2O48F by Materials Project

Na13Ca7S12O48Cl2F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.29–2.91 Å. The Na–Cl bond length is 2.62 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.29–2.81 Å. The Na–Cl bond length is 2.62 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.29–2.87 Å. The Na–Cl bond length is 2.62 Å. In the fourth Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.32–2.78 Å. The Na–Cl bond length is 2.62 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.50–2.91 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.49–2.62 Å. In the seventh Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.98 Å. In the eighth Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with four SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.75 Å. In the ninth Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.33–2.91 Å. The Na–Cl bond length is 2.61 Å. In the tenth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.82 Å. In the eleventh Na site, Na is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.48–2.98 Å. In the twelfth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.53–2.79 Å. In the thirteenth Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.69 Å. There are seven inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.79 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.36–2.73 Å. The Ca–F bond length is 2.35 Å. In the third Ca site, Ca is bonded to six O and one Cl atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one CaO6 pentagonal pyramid, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.65 Å. The Ca–Cl bond length is 2.60 Å. In the fourth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.49 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.39–2.75 Å. The Ca–F bond length is 2.34 Å. In the sixth Ca site, Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.57 Å. In the seventh Ca site, Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.41–2.67 Å. The Ca–F bond length is 2.34 Å. There are twelve inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one CaO6 pentagonal pyramid, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.53 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one CaO6 pentagonal pyramid, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the fifth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the sixth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaClO6 pentagonal bipyramid and a cornercorner with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the seventh S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaClO6 pentagonal bipyramid, corners with two NaO6 pentagonal pyramids, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the eighth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaClO6 pentagonal bipyramid. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. In the ninth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the tenth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaClO6 pentagonal bipyramid and a cornercorner with one CaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the eleventh S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the twelfth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid and an edgeedge with one CaClO6 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the third O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two Na and one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the sixteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one S atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the eighteenth O site, O is bonded in a distorted tetrahedral geometry to two Na, one Ca, and one S atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the twenty-first O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the twenty-third O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ca, and one S atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-third O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ca, and one S atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the fortieth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one S atom. In the forty-first O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the forty-second O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the forty-third O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one S atom. In the forty-fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the forty-fifth O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the forty-sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the forty-seventh O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the forty-eighth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a trigonal non-coplanar geometry to three Na atoms. In the second Cl site, Cl is bonded in a trigonal planar geometry to two Na and one Ca atom. F is bonded in a trigonal p

36 MATERIALS SCIENCE↗