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All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2020

Materials Data on Na13Ca7S12(ClO16)3 by Materials Project

Na13Ca7S12(O16Cl)3 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 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.84 Å. In the second 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 2.35–2.85 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 2.33–2.81 Å. The Na–Cl bond length is 2.86 Å. In the fourth 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 2.49–2.78 Å. In the fifth 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 2.49–2.81 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 2.44–2.62 Å. In the seventh 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 2.39–2.92 Å. The Na–Cl bond length is 2.78 Å. In the eighth 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 2.33–2.87 Å. In the ninth 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 2.43–2.62 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 2.58–2.84 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 2.48–2.97 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 2.53–2.97 Å. In the thirteenth 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 2.33–2.81 Å. The Na–Cl bond length is 2.73 Å. There are seven inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.32–2.68 Å. The Ca–Cl bond length is 2.79 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.86 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.31–2.77 Å. The Ca–Cl bond length is 2.79 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.33–2.74 Å. The Ca–Cl bond length is 2.79 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.30–2.76 Å. The Ca–Cl bond length is 2.80 Å. In the sixth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.36–2.71 Å. The Ca–Cl bond length is 2.73 Å. In the seventh Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.33–2.66 Å. The Ca–Cl bond length is 2.80 Å. There are twelve inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. In the fifth 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 sixth 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 seventh 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 eighth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the ninth S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the tenth S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the eleventh 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 twelfth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two 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 two Na, one Ca, and one S atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Na, two 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 4-coordinate 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 1-coordinate geometry to two Na, one Ca, and one S atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-first O site, O is bonded in a 2-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 one Na, two Ca, and one S atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Na, two Ca, and one S atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Ca, and one S atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to three Na 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 1-coordinate geometry to three Na 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 4-coordinate geometry to three Na 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 three Na and one S atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, 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 1-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 three Na 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 two Na, one 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 1-coordinate geometry to two Na, one Ca, and one S atom. In the forty-seventh O site, O is bonded in a 2-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 three inequivalent Cl sites. In the first Cl site, Cl is bonded in a trigonal non-coplanar geometry to two Na and one Ca atom. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Na and two Ca atoms. In the third Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na26(Ge3Au8)5 by Materials Project

Na26(Au8Ge3)5 is alpha-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are eleven inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to three Na, nine Au, and three Ge atoms. There are a spread of Na–Na bond distances ranging from 3.06–3.56 Å. There are a spread of Na–Au bond distances ranging from 3.10–3.36 Å. There are a spread of Na–Ge bond distances ranging from 3.27–3.35 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to two Na, nine Au, and three Ge atoms. The Na–Na bond length is 3.46 Å. There are a spread of Na–Au bond distances ranging from 3.09–3.38 Å. There are a spread of Na–Ge bond distances ranging from 3.27–3.38 Å. In the third Na site, Na is bonded in a 10-coordinate geometry to two equivalent Na, ten Au, and three Ge atoms. Both Na–Na bond lengths are 3.06 Å. There are a spread of Na–Au bond distances ranging from 3.10–3.21 Å. There are a spread of Na–Ge bond distances ranging from 3.19–3.27 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to nine Au and four Ge atoms. There are a spread of Na–Au bond distances ranging from 3.08–3.27 Å. There are two shorter (3.11 Å) and two longer (3.27 Å) Na–Ge bond lengths. In the fifth Na site, Na is bonded in a 11-coordinate geometry to two equivalent Na, eight Au, and five Ge atoms. Both Na–Na bond lengths are 3.16 Å. There are four shorter (3.10 Å) and four longer (3.17 Å) Na–Au bond lengths. There are a spread of Na–Ge bond distances ranging from 3.10–3.18 Å. In the sixth Na site, Na is bonded in a 11-coordinate geometry to two Na, ten Au, and three Ge atoms. Both Na–Na bond lengths are 3.00 Å. There are a spread of Na–Au bond distances ranging from 3.10–3.33 Å. There are one shorter (3.18 Å) and two longer (3.41 Å) Na–Ge bond lengths. In the seventh Na site, Na is bonded in a 5-coordinate geometry to four Na, nine Au, and three Ge atoms. The Na–Na bond length is 3.31 Å. There are a spread of Na–Au bond distances ranging from 3.13–3.53 Å. There are one shorter (3.26 Å) and two longer (3.35 Å) Na–Ge bond lengths. In the eighth Na site, Na is bonded in a 5-coordinate geometry to one Na, nine Au, and two equivalent Ge atoms. There are a spread of Na–Au bond distances ranging from 3.13–3.50 Å. Both Na–Ge bond lengths are 3.41 Å. In the ninth Na site, Na is bonded in a 5-coordinate geometry to four Na, eight Au, and four Ge atoms. The Na–Na bond length is 3.49 Å. There are a spread of Na–Au bond distances ranging from 3.10–3.49 Å. There are a spread of Na–Ge bond distances ranging from 3.25–3.58 Å. In the tenth Na site, Na is bonded in a 5-coordinate geometry to one Na, seven Au, and three Ge atoms. There are a spread of Na–Au bond distances ranging from 3.08–3.28 Å. There are one shorter (3.27 Å) and two longer (3.37 Å) Na–Ge bond lengths. In the eleventh Na site, Na is bonded in a 7-coordinate geometry to seven Au and three Ge atoms. There are a spread of Na–Au bond distances ranging from 3.09–3.25 Å. There are one shorter (3.36 Å) and two longer (3.37 Å) Na–Ge bond lengths. There are fourteen inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to five Na, one Au, and one Ge atom. The Au–Au bond length is 2.87 Å. The Au–Ge bond length is 2.55 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to five Na, one Au, and one Ge atom. The Au–Au bond length is 2.88 Å. The Au–Ge bond length is 2.56 Å. In the third Au site, Au is bonded in a 1-coordinate geometry to five Na, one Au, and one Ge atom. The Au–Au bond length is 2.88 Å. The Au–Ge bond length is 2.53 Å. In the fourth Au site, Au is bonded in a 12-coordinate geometry to five Na, one Au, and one Ge atom. The Au–Au bond length is 2.90 Å. The Au–Ge bond length is 2.55 Å. In the fifth Au site, Au is bonded in a 1-coordinate geometry to five Na, one Au, and one Ge atom. The Au–Au bond length is 2.92 Å. The Au–Ge bond length is 2.55 Å. In the sixth Au site, Au is bonded to twelve Au atoms to form AuAu12 cuboctahedra that share corners with two equivalent GeNa6Au6 cuboctahedra. In the seventh Au site, Au is bonded in a 12-coordinate geometry to six Na, three Au, and three Ge atoms. There are one shorter (2.82 Å) and two longer (2.89 Å) Au–Au bond lengths. There are a spread of Au–Ge bond distances ranging from 2.61–2.96 Å. In the eighth Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two Ge atoms. There are a spread of Au–Au bond distances ranging from 2.82–3.09 Å. There are one shorter (2.59 Å) and one longer (2.82 Å) Au–Ge bond lengths. In the ninth Au site, Au is bonded in a 12-coordinate geometry to six Na, three Au, and three Ge atoms. There are one shorter (2.90 Å) and one longer (2.91 Å) Au–Au bond lengths. There are a spread of Au–Ge bond distances ranging from 2.59–2.90 Å. In the tenth Au site, Au is bonded in a 12-coordinate geometry to six Na, three Au, and three Ge atoms. There are one shorter (2.91 Å) and one longer (2.95 Å) Au–Au bond lengths. There are a spread of Au–Ge bond distances ranging from 2.60–2.88 Å. In the eleventh Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two Ge atoms. There are one shorter (2.90 Å) and one longer (3.02 Å) Au–Au bond lengths. There are one shorter (2.55 Å) and one longer (2.68 Å) Au–Ge bond lengths. In the twelfth Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two Ge atoms. The Au–Au bond length is 3.08 Å. There are one shorter (2.56 Å) and one longer (2.64 Å) Au–Ge bond lengths. In the thirteenth Au site, Au is bonded in a 3-coordinate geometry to seven Na, five Au, and two Ge atoms. The Au–Au bond length is 2.75 Å. There are one shorter (3.16 Å) and one longer (3.21 Å) Au–Ge bond lengths. In the fourteenth Au site, Au is bonded in a 1-coordinate geometry to seven Na, four equivalent Au, and one Ge atom. The Au–Ge bond length is 2.49 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 11-coordinate geometry to six Na and five Au atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to five Na and five Au atoms. In the third Ge site, Ge is bonded in a 11-coordinate geometry to six Na and five Au atoms. In the fourth Ge site, Ge is bonded in a 12-coordinate geometry to six Na and six Au atoms. In the fifth Ge site, Ge is bonded to six Na and six Au atoms to form distorted GeNa6Au6 cuboctahedra that share a cornercorner with one AuAu12 cuboctahedra and an edgeedge with one GeNa6Au6 cuboctahedra. In the sixth Ge site, Ge is bonded in a 1-coordinate geometry to seven Na and five Au atoms. In the seventh Ge site, Ge is bonded in a 12-coordinate geometry to three Na, four Au, and one Ge atom. The Ge–Ge bond length is 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Li2Y3Zr3P6(CO17)2 by Materials Project

Na6Li2Y3Zr3P6(CO17)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Na sites. In the first 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 2.45–2.82 Å. In the second 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 2.46–2.83 Å. In the third 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 2.45–2.87 Å. In the fourth 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 2.45–2.85 Å. In the fifth 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 2.45–2.85 Å. In the sixth 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 2.45–2.87 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 2.45–2.88 Å. In the eighth 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 2.43–2.85 Å. In the ninth 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 2.45–2.89 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 2.46–2.84 Å. In the eleventh 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 2.47–2.87 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 2.45–2.87 Å. There are four inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.45 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.42 Å. In the third Li site, Li is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.46 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.49 Å. There are six inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.51 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.52 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.51 Å. In the fourth Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.19–2.52 Å. In the fifth Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.51 Å. In the sixth Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.19–2.52 Å. There are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.33 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.30 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.33 Å. In the fourth Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.32 Å. In the fifth Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.33 Å. In the sixth Zr site, Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.30 Å. There are four inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are twelve inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fourth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fifth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the sixth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the seventh P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the eighth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the ninth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the tenth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the eleventh P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the twelfth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are sixty-eight inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the fourteenth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the fifteenth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the seventeenth O site, O is bonded in a distorted linear geometry to two Na, one Y, and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the twenty-ninth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the thirty-first O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the thirty-fifth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the thirty-sixth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the thirty-seventh O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the thirty-eighth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the thirty-ninth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the fortieth O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the forty-first O site, O is bonded in a distorted single-bond geometry to one Na, one Li, two Y, and one C atom. In the forty-second O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-third O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the forty-fourth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-fifth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-sixth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-seventh O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the forty-eighth O site, O is bonded in a 2-coordinate geometry to two Na, one Y, and one P atom. In the forty-ninth O site, O is bonded in a 5-coordinate geometry to two Na, one Li, one Y, and one P atom. In the fiftieth O site, O is bonded in a 5

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 F atom. There are a spread of Na–O bond distances ranging from 2.33–2.97 Å. The Na–F bond length is 2.32 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 2.29–2.74 Å. The Na–Cl bond length is 2.66 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Na–O bond distances ranging from 2.31–2.98 Å. The Na–F bond length is 2.31 Å. In the fourth 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 2.56–3.02 Å. In the fifth 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 2.38–2.63 Å. In the sixth 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 2.42–2.94 Å. In the seventh 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 2.34–2.73 Å. In the eighth Na site, Na is bonded to six O and one Cl atom to form distorted NaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, 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 Na–O bond distances ranging from 2.32–2.75 Å. The Na–Cl bond length is 2.66 Å. In the ninth 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 2.51–2.85 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 2.45–2.88 Å. In the eleventh Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. In the twelfth 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 2.46–2.64 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 NaClO6 pentagonal bipyramid, 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 2.29–2.67 Å. There are seven inequivalent Ca sites. In the first Ca site, Ca is bonded to six O and one Cl atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one NaClO6 pentagonal bipyramid, corners with two NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.60 Å. The Ca–Cl bond length is 2.66 Å. In the second 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 2.36–2.77 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.32–2.66 Å. The Ca–Cl bond length is 2.69 Å. In the fourth 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 2.35–2.91 Å. The Ca–F bond length is 2.17 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.29–2.63 Å. The Ca–Cl bond length is 2.68 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 NaClO6 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 2.32–2.55 Å. In the seventh Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.32–2.73 Å. The Ca–Cl bond length is 2.70 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 1.48–1.51 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 1.48–1.51 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaClO6 pentagonal bipyramid, 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 1.48–1.51 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaClO6 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the fifth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaClO6 pentagonal bipyramid, 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 1.48–1.52 Å. In the sixth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the seventh S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaClO6 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 1.48–1.52 Å. In the eighth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaClO6 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the ninth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaClO6 pentagonal bipyramid, a cornercorner with one CaClO6 pentagonal bipyramid, and a cornercorner with one CaO6 pentagonal pyramid. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the tenth 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 1.48–1.51 Å. In the eleventh S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one NaClO6 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.47–1.51 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. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Na, one Ca, and one S atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one Na, two Ca, and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the fifth O site, O is bonded in a distorted tetrahedral geometry to two Na, one Ca, and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, 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 4-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 three Na and one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one S atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one S atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-third O site, O is bonded in a 2-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to two Ca and one S atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to three Ca and one S atom. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to three Na 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 single-bond geometry to two Na, one Ca, and one S atom. In the thirty-second O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to two Na, one Ca, and one S atom. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-sixth O site, O is bonded in a 1-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 4-coordinate geometry to three Na and one S atom. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the fortieth O site, O is bonded in a 1-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 three Na and one S atom. In the forty-second O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the forty-third O site, O is bonded in a distorted tetrahedral geometry to two Na, one Ca, and one S atom. In the forty-fourth O site, O is bonded in a distorted single-bond geometry to two Na, one Ca, and one S atom. In the forty-fifth O site, O is bonded in a 1-coordinate geo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na27Ca3Al5(P2O7)12 by Materials Project

Na27Ca3Al5(P2O7)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one AlO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.38–2.68 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.91 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.91 Å. In the fourth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.57 Å. In the fifth 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 2.41–2.67 Å. In the sixth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.61 Å. In the seventh Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.66 Å. In the eighth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.71 Å. In the ninth 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 2.29–2.81 Å. In the tenth 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 2.29–2.81 Å. In the eleventh Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one AlO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Na–O bond distances ranging from 2.37–2.70 Å. In the twelfth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.71 Å. In the thirteenth 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 2.30–2.80 Å. In the fourteenth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.93 Å. In the fifteenth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.70 Å. In the sixteenth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.72 Å. In the seventeenth 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 2.29–2.83 Å. In the eighteenth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.71 Å. In the nineteenth 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 2.42–2.65 Å. In the twentieth 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 2.31–2.82 Å. In the twenty-first 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 2.31–2.82 Å. In the twenty-second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.70 Å. In the twenty-third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.54 Å. In the twenty-fourth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.58 Å. In the twenty-fifth 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 2.38–2.68 Å. In the twenty-sixth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.62 Å. In the twenty-seventh 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 2.40–2.67 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.84 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.86 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.86 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one NaO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.93 Å) Al–O bond length. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.92 Å) Al–O bond length. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one NaO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. There are twenty-four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two NaO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–70°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–43°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–72°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.52–1.67 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–42°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the thirteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the fourteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–59°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the fifteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the sixteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the seventeenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the eighteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the nineteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–69°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na13Ca7S12Cl(O24F)2 by Materials Project

Na13Ca7S12Cl(O24F)2 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 to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with four CaO6F pentagonal bipyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.60 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 2.29–2.73 Å. The Na–Cl bond length is 2.65 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with four CaO6F pentagonal bipyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.61 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 2.32–2.73 Å. The Na–Cl bond length is 2.66 Å. In the fifth 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 2.45–2.92 Å. In the sixth 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 2.45–2.98 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 2.44–2.94 Å. In the eighth 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 2.45–2.93 Å. In the ninth Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with four CaO6F pentagonal bipyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. In the tenth 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 2.47–2.62 Å. In the eleventh 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 2.56–2.81 Å. In the twelfth 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 2.44–2.59 Å. In the thirteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.50 Å) and three longer (2.58 Å) Na–O bond lengths. There are seven inequivalent Ca sites. In the first Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with two CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.59 Å. The Ca–F bond length is 2.37 Å. In the second Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with two CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.41–2.62 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 corners with four CaO6F pentagonal bipyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.59 Å. The Ca–Cl bond length is 2.63 Å. In the fourth Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with three CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. The Ca–F bond length is 2.36 Å. In the fifth Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with three CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.64 Å. The Ca–F bond length is 2.35 Å. In the sixth Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with three CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.57 Å. The Ca–F bond length is 2.36 Å. In the seventh Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with three CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.60 Å. The Ca–F bond length is 2.35 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 corners with two CaO6F pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one CaO6F pentagonal bipyramid. All S–O bond lengths are 1.49 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one CaO6F pentagonal bipyramid. All S–O bond lengths are 1.49 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one CaO6F pentagonal bipyramid. All S–O bond lengths are 1.49 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one CaO6F pentagonal bipyramid. All S–O bond lengths are 1.49 Å. In the fifth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the sixth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. In the seventh S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one CaO6F pentagonal bipyramid. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. In the eighth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the ninth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, and an edgeedge with one NaO6 pentagonal pyramid. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the tenth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids. 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 corners with two CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the twelfth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids 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, one Ca, and one S atom. In the second O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the fourth O site, O is bonded in a 4-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 three Na 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 two Na, one Ca, and one S atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, 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, one Ca, and one S atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the fourteenth O site, O is bonded in a 1-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 three Na and one S atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to three Na 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 1-coordinate geometry to two Na, one Ca, and one S atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to one Na, two 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 two Na, one Ca, and one S atom. In the twenty-ninth O site, O is bonded to three Na and one S atom to form distorted ONa3S tetrahedra that share corners with six ONa2CaS tetrahedra and edges with two ONa3S tetrahedra. 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 to two Na, one Ca, and one S atom to form distorted ONa2CaS tetrahedra that share corners with three ONa3S tetrahedra and edges with two ONa2CaS tetrahedra. In the thirty-second O site, O is bonded to two Na, one Ca, and one S atom to form distorted ONa2CaS tetrahedra that share corners with three ONa3S tetrahedra and edges with two ONa2CaS tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na20Zr11Si10(PO9)8 by Materials Project

Na20Zr11Si10(PO9)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Na sites. In the first Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with three SiO4 tetrahedra, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.25–2.46 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.18–2.91 Å. In the third Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.19–2.74 Å. In the fourth 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 2.19–2.82 Å. In the fifth 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 2.43–2.85 Å. In the sixth Na site, Na is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.33 Å. In the seventh Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.95 Å. In the eighth Na site, Na is bonded in a 1-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.72 Å. In the ninth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.79 Å. In the tenth 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 2.44–2.86 Å. In the eleventh Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.17–2.76 Å. In the twelfth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.89 Å. In the thirteenth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.53 Å. In the fourteenth Na site, Na is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.66 Å. In the fifteenth 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 2.38–2.83 Å. In the sixteenth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.88 Å. In the seventeenth 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 2.38–2.94 Å. In the eighteenth 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 2.42–2.99 Å. In the nineteenth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.80 Å. In the twentieth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.70 Å. There are eleven inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with two PO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.19 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.21 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.24 Å. In the fourth Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.93–2.33 Å. In the fifth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.23 Å. In the sixth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.18 Å. In the seventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.22 Å. In the eighth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.26 Å. In the ninth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.24 Å. In the tenth Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.35 Å. In the eleventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.27 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Si–O bond distances ranging from 1.59–1.71 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–41°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–43°. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–41°. There are a spread of Si–O bond distances ranging from 1.57–1.71 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–43°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–40°. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–44°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–46°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–36°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–42°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–44°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–37°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are seventy-two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to three Na and one Si atom. In the eighth O site, O is bonded to four Na and one Si atom to form distorted edge-sharing ONa4Si trigonal bipyramids. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the tenth O site, O is bonded in a distorted see-saw-like geometry to three Na and one Si atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Fe2P4HO17 by Materials Project

Na6Fe2P4HO17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.81 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.81 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.99 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.37–3.00 Å. In the fifth 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 2.35–2.67 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 2.35–2.67 Å. In the seventh Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.30–2.56 Å. In the eighth Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Na–O bond distances ranging from 2.35–2.48 Å. In the ninth 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 2.35–2.50 Å. In the tenth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.91 Å. In the eleventh Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.93 Å. In the twelfth Na site, Na is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.36 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and edges with three NaO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with five PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Fe–O bond distances ranging from 1.99–2.17 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra 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 1.99–2.17 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–62°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–50°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.19 Å) and one longer (1.22 Å) H–O bond length. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.20 Å) and one longer (1.22 Å) H–O bond length. There are thirty-four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Na, one Fe, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na, one Fe, and one P atom. In the third O site, O is bonded in a 4-coordinate geometry to four Na and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to four Na and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two Na, one P, and one H atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Na, one P, and one H atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one P atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Na, one Fe, and one P atom. In the eleventh O site, O is bonded to three Na and one P atom to form distorted corner-sharing ONa3P tetrahedra. In the twelfth O site, O is bonded to three Na and one P atom to form distorted corner-sharing ONa3P tetrahedra. In the thirteenth O site, O is bonded in a 3-coordinate geometry to two Na, one Fe, and one P atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Na, one Fe, and one P atom. In the fifteenth O site, O is bonded in a 5-coordinate geometry to four Na and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to four Na and one P atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the nineteenth O site, O is bonded in a 2-coordinate geometry to two Na, one P, and one H atom. In the twentieth O site, O is bonded in a 2-coordinate geometry to two Na, one P, and one H atom. In the twenty-first O site, O is bonded in a 5-coordinate geometry to three Na, one Fe, and one P atom. In the twenty-second O site, O is bonded in a 5-coordinate geometry to three Na, one Fe, and one P atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the twenty-sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Na and two Fe atoms. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Fe atoms. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one P atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to two Na, one Fe, and one P atom. In the thirty-first O site, O is bonded in a 5-coordinate geometry to four Na and one P atom. In the thirty-second O site, O is bonded in a 5-coordinate geometry to four Na and one P atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to three Na, one Fe, and one P atom. In the thirty-fourth O site, O is bonded in a 4-coordinate geometry to three Na, one Fe, and one P atom.

36 MATERIALS SCIENCE↗