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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
NASA NTRS1983

DE 102 - A numerically integrated ephemeris of the moon and planets spanning forty-four centuries

It is pointed out that the 1960's were the turning point for the generation of lunar and planetary ephemerides. All previous measurements of the positions of solar system bodies were optical angular measurements. New technological improvements leading to immense changes in observational accuracy are related to developments concerning radar, Viking landers on Mars, and laser ranges to lunar corner cube retroreflectors. Suitable numerical integration techniques and more comprehensive physical models were developed to match the accuracy of the modern data types. The present investigation is concerned with the first integrated ephemeris, DE 102, which covers the entire span of the historical astronomical observations of usable accuracy which are known. The fit is made to modern data. The integration spans the time period from 1411 BC to 3002 AD.

Newhall, X. X.↗
NASA NTRS1984

Stabilized luminous arcs (rotating arcs) in nitrogen and carbon dioxide at pressures of one to forty atmospheres

The arcs were run in the axis of a rapidly rotating glass tube, at 1 to 20 atm. For pressures over 20 atm., a decrease of stability appeared and above 40 atm., the results were very unsatisfactory owing to turbulence. The voltage and longitudinal-field-strength curves for both gases had a descending character. The field strength was 1.5 to 2.0 times as high in CO2 as in N. Under 10 atm. of pressure approx. linear values obtained. In N the column diam. increased with pressure. C. d. increased with pressure in CO2. Good agreement with the Steenbeck minimum principle was in general obtained.

Foitzik, R.↗
NASA NTRS1988

Forty-eight-inch lidar aerosol measurements taken at the Langley Research Center, May 1974 to December 1987

A ground based lidar system located at NASA Langley Research Center in Hampton, Va., was used to obtain high resolution vertical profiles of the stratospheric and upper tropospheric aerosol since 1974. More than 200 measurements obtained at a wavelength of 0.6943 microns during 1974 to 1987 are summarized. Plots of peak backscatter mixing ratio and integrated backscatter vs time are presented for the entire measurement sequence. The plots highlight the influence of several major volcanic eruptions on the long term stratospheric aerosol layer. In particular, the eruptions of El Chichon in late Mar. to early Apr. 1982, produced a massive aerosol layer. Aerosol enhancement from El Chichon reached Hampton, Va. by May 1982, with a scattering ratio of approx. 50 detected on Jul. 1, 1982. In addition, scattering ratio profiles for June 1982 to December 1987, along with tables containing numerical values of the backscatter ratio and backscattering function versus altitude, are included to further describe the upper tropospheric and stratospheric aerosol layer. A 14 year summary is presented, in a ready to use format, of lidar observations at a fixed midlatitude location to be used for further study.

Fuller, W. H., Jr.↗
NASA NTRS1997

Reconsidering Sputnik: Forty Years Since the Soviet Satellite

This collection of essays explore several broad themes: the Soviet Union and Sputnik, space and the international Geophysical Year, the immediate ramifications of Sputnik in the United States, and the significance of Sputnik throughout the world.

Launius, Roger D.↗
NASA NTRS1999

Dreams, Hopes, Realities: NASA's Goddard Space Flight Center, the First Forty Years

Throughout history, the great achievements of civilizations and cultures have been recorded in lists of dates and events. But to look only at the machinery, discoveries, or milestones is to miss the value of these achievements. Each goal achieved or discovery or made represents a supreme effort on the part of individual people who came and worked together for a purpose greater than themselves. Driven by an innate curiosity of the spirit, we have built civilizations and discovered new worlds, always reaching out beyond what we knew or thought was possible. These efforts may have used ships or machinery, but the achievement was that of the humans who made those machines possible- remarkable people willing to endure discomfort, frustration, fatigue, and the risk of failure in the hope of finding out something new. This is the case with the history of the Goddard Space Flight Center. This publication traces the legacy of successes, risks, disappointments and internationally recognized triumphs of the Center's first 40 years. It is a story of technological achievement and scientific discovery; of reaching back to the dawn of time and opening up a new set of eyes on our own planet Earth. In the end, it is not a story about machinery or discoveries, but a story about ourselves. If we were able to step off our planet, and if we continue to discover new mysteries and better technology, it is because the people who work at Goddard always had a passion for exploration and the dedication to make it happen. The text that follows is a testimony to the challenges people at the Goddard Space Flight Center have faced and overcome over almost half a century. Today, we stand on the threshold of a new and equally challenging era. It will once again test our ingenuity, skills, and flexibility as we find new ways of working with our colleagues in industry, government, and academia. Doing more with less is every bit as ambitious as designing the first science instrument to study the heavens. But if we are to continue exploring our world and our universe, it is every bit as important. Robert H. Goddard once said, "The dream of yesterday is the hope of today and the reality of tomorrow." This is our heritage. Our challenge is to keep our spirit of dedication, vision, and innovative thinking alive, so we can turn today's dreams into a new century of possibility and progress. Our journeys into space are the greatest ongoing adventure the human race has ever undertaken, and everyone here has played an important role in that endeavor. This book is about everyone who has worked at the Goddard Space Flight Center.

Wallace, Lane E.↗
NASA NTRS2000

Forty Years of Psychological and Psychiatric Selection of NASA Astronauts

The purpose of this presentation is to chronicle the history and development of the psychological selection process for NASA astronauts. For over 40 years, astronaut applicants have undergone rigorous medical testing to qualify for candidacy. Psychological selection has an equally long history, dating back to 1958, when psychological requirements were established for astronauts during the Mercury program. However, for many years, psychological selection consisted of psychiatric screening for psychopathology. As we approach the day in which the first ISS crew will live and work in space for months at a time, it becomes clear that both the psychological criteria and the selection system to detect said criteria have changed. This presentation discusses the events that led to the current, dual-phase selection system that is used to select individuals into the astronaut corps. Future directions for psychological selection will also be addressed.

Holland, Albert W.↗
NASA NTRS2004

Forty-five years after Broadbent (1958): still no identification without attention

According to D. E. Broadbent's (1958) selective filter theory, people do not process unattended stimuli beyond the analysis of basic physical properties. This theory was later rejected on the basis of numerous findings that people identify irrelevant (and supposedly unattended) stimuli. A careful review of this evidence, however, reveals strong reasons to doubt that these irrelevant stimuli were in fact unattended. This review exposed a clear need for new experiments with tight control over the locus of attention. The authors present 5 such experiments using a priming paradigm. When steps were taken to ensure that irrelevant stimuli were not attended, these stimuli produced no priming effects. Hence, the authors found no evidence that unattended stimuli can be identified. The results support a modern version of Broadbent's selective theory, updated to reflect recent research advances. 2004 APA.

Randomized Controlled Trial↗
NASA NTRS2005

Forty-Year-Old Foam Springs Back With New Benefits

The most recognized and widely used NASA spinoff is at it again. Temper foam, whose origins date back to 1966 when it was developed to absorb shock and, thus, offer improved protection and comfort in NASA s airplane seats, has paid its dividends to Earth repeatedly, and in many different ways. It has padded the helmets of the Dallas Cowboys throughout the 1970s and 1980s, protected bedridden patients from bedsores, and comforted the feet of thousands wearing stylish shoes that incorporate the cushioning material in their insoles. Four decades later, the world has come to realize that there are no bounds to temper foam s benefits. Though the rights to the technology have been shared amongst various manufacturers, the original product maker is still going strong, pushing temper foam into new arenas, including automotives, amusement parks, prosthetics, and modern art.

Source record↗
NASA NTRS2011

Forty-Year Calibrated Record of Earth-Surface Reflected Radiance from Landsat: A Review

Sensors on Landsat satellites have been collecting images of the Earth's surface for nearly 40 years. These images have been invaluable for characterizing and detecting changes in the land cover and land use of the world. Although initially conceived as primarily picture generating sensors, even the early sensors were radiometrically calibrated and spectrally characterized prior to launch and incorporated some capabilities to monitor their radiometric calibration once on orbit. Recently, as the focus of studies has shifted to monitoring Earth surface parameters over significant periods of time, serious attention has been focused toward bringing the data from all these sensors onto a common radiometric scale over this 40-year period. This effort started with the most recent systems and then was extended back in time. Landsat-7 ETM+, the best-characterized sensor of the series prior to launch and once on orbit, and the most stable system to date, was chosen to serve as the reference. The Landsat-7 project was the first of the series to build an image assessment system into its ground system, allowing systematic characterization of its sensors and data. Second, the Landsat-5 TM (still operating at the time of the Landsat-7 launch and continues to operate) calibration history was reconstructed based on its internal calibrator, vicarious calibrations, pseudo-invariant sites and a tie to Landsat-7 ETM+ at the time of the commissioning of Landsat-7. This process was performed in two iterations: the earlier one relied primarily on the TM internal calibrator. When this was found to have some deficiencies, a revised calibration was based more on pseudo-invariant sites, though the internal calibrator was still used to establish the short-term variations in response due to icing build up on the cold focal plane. As time progressed, a capability to monitor the Landsat-5 TM was added to the image assessment system. The Landsat-4 TM, which operated from 1982-1992, was the third system to which the radiometric scale was extended. The limited and broken use of the Landsat-4 TM made this analysis more difficult. Eight-day separated image pairs from Landsat-5 combined with analysis of pseudo invariant sites established this history. The fourth and most challenging effort was making the Landsat-1 to -5 MSS sensors' data internally radiometrically consistent. This effort was particularly complicated by the age of the MSS data, varying formats and processing levels in the archive, limited datasets, and limited documentation available. Ultimately, pseudo-invariant sites were identified in North America and used for this effort. Note that most of the Landsat-MSS archived data had already been calibrated using the MSS internal calibrators, so this processing was imbedded in the result. The final effort was developing an absolute scale for Landsat MSS similar to what was already established for the "TM" sensors. This was accomplished by using simultaneous data from Landsat-5 MSS and Landsat-5 TM, accounting for spectral differences between the sensors using EO-1 Hyperion data. The recalibrated history of the Landsat data and implications to users are discussed. The key result from this work is a consistently calibrated Landsat data archive that spans nearly 40 years with total uncertainties on the order of 10% or less for most sensors and bands.

Markham, Brian↗
NASA NTRS2011

Six-Degree Head-Down Tilt Bed Rest: Forty Years of Development as a Physiological Analog for Weightlessness

Early on, bed rest was recognized as a method for inducing many of the physiological changes experienced by spaceflight. Head-down tilt (HDT) bed rest was first introduced as an analog for spaceflight by a Soviet team led by Genin and Kakurin. Their study was performed in 1970 (at -4 degrees) and lasted for 30 days; results were reported in the Russian Journal of Space Biology (Kosmicheskaya Biol. 1972; 6(4): 26-28 & 45-109). The goal was to test physiological countermeasures for cosmonauts who would soon begin month-long missions to the Salyut space station. HDT was chosen to produce a similar sensation of blood flow to the head reported by Soyuz cosmonauts. Over the next decade, other tilt angles were studied and comparisons with spaceflight were made, showing that HDT greater than 4 degrees was superior to horizontal bed rest for modeling acute physiological changes observed in space; but, at higher angles, subjects experienced greater discomfort without clearly improving the physiological comparison to spaceflight. A joint study performed by US and Soviet investigators, in 1979, set the goal of standardization of baseline conditions and chose 6-degrees HDT. This effectively established 6-degree HDT bed rest as the internationally-preferred analog for weightlessness and, since 1990, nearly all further studies have been conducted at 6-degrees HDT. A thorough literature review (1970-2010) revealed 534 primary scientific journal articles which reported results from using HDT as a physiological analog for spaceflight. These studies have ranged from as little as 10 minutes to the longest duration of 370 days. Long-term studies lasting four weeks or more have resulted in over 170 primary research articles. Today, the 6-degree HDT model provides a consistent, thoroughly-tested, ground-based analog for spaceflight and allows the proper scientific controls for rigorous testing of physiological countermeasures; however, all models have their strengths and limits. The 6-degrees HDT model must continue to be scrutinized, re-examined, validated and compared to other analog environments whenever possible. Only by understanding the strengths and limits of this model, will it continue to serve as a critical physiological analog to spaceflight for many more years to come.

Spaceflight analog↗
NASA NTRS2015

Forty-Year "Drift" and Change of the SAA

A comprehensive study was conducted to evaluate the change in the location and size of the South Atlantic Anomaly (SAA) as a function of time, primarily in relation to trapped Van Allen Belt proton populations. The study was limited to one altitude only (800 km), which is still within the Earth's atmosphere but is removed from the atmospheric cut-off level located at about 100-200 km.

EarthaEuro(TM)s magnetic field↗
NASA NTRS2016

Far-Ultraviolet Observations of Comet C 2012 S1 (ISON) From Fortis

We have used the unique far-UV imaging capability offered by a sounding-rocket-borne instrument to acquire observations of C/2012 S1 (ISON) when its angular separation with respect to the Sun was 26 deg.3 on 2013 November 20.49. At the time of observation, the comet's heliocentric distance and velocity relative to the Sun were r h = 0.43 au and r (sub h) = 62.7 km s)exp. -1). Images dominated by C Iota Lambda 1657 and H Iota Lambda 1216 were acquired over a 10(exp. 6) x 10(exp. 6) km(exp. 2) region. The water production rate implied by the Ly Alpha observations is constrained to be Q H2O is much greater than 8 x 10(exp. 29) s(exp. -1) while the neutral carbon production rate was Q(sub c) is much greater than 4 x 10(exp. 28) s(exp. -1). The radial profile of C I was consistent with it being a dissociation product of a parent molecule with a lifetime T is approx. 5 x 10(exp. 4) s, favoring a parent other than CO. We constrain the Q(sub co) production rate to 5(+1.5)(-7.5), 10(exp. 28) s(exp. -1) with 1 sigma errors derived from photon statistics. The upper limit on the Q (sub CO)/Q(sub H2O) is 6%.

sounding rocket↗
DOE OSTI2020

Materials Data on Zr27O49 by Materials Project

Zr27O49 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twenty-five inequivalent Zr+3.63+ sites. In the first Zr+3.63+ site, Zr+3.63+ is bonded to five O2- atoms to form distorted corner-sharing ZrO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.15–2.23 Å. In the second Zr+3.63+ site, Zr+3.63+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.23–2.32 Å. In the third Zr+3.63+ site, Zr+3.63+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.43 Å. In the fourth Zr+3.63+ site, Zr+3.63+ is bonded to five O2- atoms to form distorted corner-sharing ZrO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.13–2.21 Å. In the fifth Zr+3.63+ site, Zr+3.63+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.23–2.49 Å. In the sixth Zr+3.63+ site, Zr+3.63+ is bonded to five O2- atoms to form distorted corner-sharing ZrO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.13–2.28 Å. In the seventh Zr+3.63+ site, Zr+3.63+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.23–2.32 Å. In the eighth Zr+3.63+ site, Zr+3.63+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.41 Å. In the ninth Zr+3.63+ site, Zr+3.63+ is bonded to five O2- atoms to form distorted corner-sharing ZrO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.14–2.22 Å. In the tenth Zr+3.63+ site, Zr+3.63+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.23–2.30 Å. In the eleventh Zr+3.63+ site, Zr+3.63+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.40 Å. In the twelfth Zr+3.63+ site, Zr+3.63+ is bonded to five O2- atoms to form distorted corner-sharing ZrO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.12–2.24 Å. In the thirteenth Zr+3.63+ site, Zr+3.63+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.23–2.29 Å. In the fourteenth Zr+3.63+ site, Zr+3.63+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.28 Å. In the fifteenth Zr+3.63+ site, Zr+3.63+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.25 Å. In the sixteenth Zr+3.63+ site, Zr+3.63+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.25 Å. In the seventeenth Zr+3.63+ site, Zr+3.63+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.25 Å. In the eighteenth Zr+3.63+ site, Zr+3.63+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.24 Å. In the nineteenth Zr+3.63+ site, Zr+3.63+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.24 Å. In the twentieth Zr+3.63+ site, Zr+3.63+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.24 Å. In the twenty-first Zr+3.63+ site, Zr+3.63+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.24 Å. In the twenty-second Zr+3.63+ site, Zr+3.63+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.25 Å. In the twenty-third Zr+3.63+ site, Zr+3.63+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.26 Å. In the twenty-fourth Zr+3.63+ site, Zr+3.63+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.25 Å. In the twenty-fifth Zr+3.63+ site, Zr+3.63+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.40 Å. There are forty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twenty-first O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twenty-third O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the thirtieth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the thirty-first O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the thirty-second O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the thirty-third O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the thirty-fourth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. The O–Zr bond length is 2.23 Å. In the thirty-sixth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the thirty-seventh O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. There are one shorter (2.22 Å) and three longer (2.23 Å) O–Zr bond lengths. In the thirty-eighth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. All O–Zr bond lengths are 2.22 Å. In the thirty-ninth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. All O–Zr bond lengths are 2.23 Å. In the fortieth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. There are three shorter (2.22 Å) and one longer (2.24 Å) O–Zr bond lengths. In the forty-first O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the forty-second O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the forty-third O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. The O–Zr bond length is 2.25 Å. In the forty-fourth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the forty-fifth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the forty-sixth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the forty-seventh O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the forty-eighth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the forty-ninth O2- site, O2- is bonded to four Zr+3.63+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
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 Ta27S50 by Materials Project

Ta27S50 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Ta+3.70+ sites. In the first Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–S bond distances ranging from 2.46–2.55 Å. In the second Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–S bond distances ranging from 2.45–2.53 Å. In the third Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.50 Å. In the fourth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.54 Å. In the fifth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ta–S bond distances ranging from 2.47–2.49 Å. In the sixth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–S bond distances ranging from 2.46–2.54 Å. In the seventh Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted edge and face-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.51 Å. In the eighth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ta–S bond distances ranging from 2.46–2.55 Å. In the ninth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ta–S bond distances ranging from 2.46–2.53 Å. In the tenth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 13°. There are two shorter (2.47 Å) and four longer (2.48 Å) Ta–S bond lengths. In the eleventh Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.54 Å. In the twelfth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ta–S bond distances ranging from 2.46–2.49 Å. In the thirteenth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.54 Å. In the fourteenth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.55 Å. In the fifteenth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–S bond distances ranging from 2.46–2.55 Å. In the sixteenth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 14–44°. There are a spread of Ta–S bond distances ranging from 2.45–2.52 Å. In the seventeenth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted edge and face-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.46–2.51 Å. In the eighteenth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ta–S bond distances ranging from 2.46–2.53 Å. In the nineteenth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.50 Å. In the twentieth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 13–45°. There are a spread of Ta–S bond distances ranging from 2.46–2.52 Å. In the twenty-first Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.55 Å. In the twenty-second Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ta–S bond distances ranging from 2.46–2.49 Å. In the twenty-third Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.38–2.62 Å. In the twenty-fourth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ta–S bond distances ranging from 2.47–2.55 Å. In the twenty-fifth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ta–S bond distances ranging from 2.46–2.53 Å. In the twenty-sixth Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–S bond distances ranging from 2.46–2.54 Å. In the twenty-seventh Ta+3.70+ site, Ta+3.70+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.38–2.60 Å. There are fifty inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the fourth S2- site, S2- is bonded to four Ta+3.70+ atoms to form distorted edge-sharing STa4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ta+3.70+ atoms. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the sixteenth S2- site, S2- is bonded to four Ta+3.70+ atoms to form distorted edge-sharing STa4 trigonal pyramids. In the seventeenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ta+3.70+ atoms. In the nineteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the twentieth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the twenty-second S2- site, S2- is bonded to four Ta+3.70+ atoms to form distorted edge-sharing STa4 trigonal pyramids. In the twenty-third S2- site, S2- is bonded to four Ta+3.70+ atoms to form distorted edge-sharing STa4 trigonal pyramids. In the twenty-fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the twenty-sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the twenty-seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the twenty-eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the twenty-ninth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the thirtieth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the thirty-first S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the thirty-second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the thirty-third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the thirty-fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the thirty-fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the thirty-sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ta+3.70+ atoms. In the thirty-seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ta+3.70+ atoms. In the thirty-eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the thirty-ninth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the fortieth S2- site, S2- is bonded to four Ta+3.70+ atoms to form distorted edge-sharing STa4 trigonal pyramids. In the forty-first S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the forty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ta+3.70+ atoms. In the forty-third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the forty-fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the forty-fifth S2- site, S2- is bonded to four Ta+3.70+ atoms to form distorted edge-sharing STa4 trigonal pyramids. In the forty-sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the forty-seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the forty-eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.70+ atoms. In the forty-ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.70+ atoms. In the fiftieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ta+3.70+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B4C by Materials Project

B4C crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifty-six inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.62–2.06 Å. In the second B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.68–1.92 Å. In the third B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.68–1.99 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.63–2.03 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.66–1.90 Å. In the sixth B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–B bond length is 1.69 Å. The B–C bond length is 1.59 Å. In the seventh B site, B is bonded in a distorted single-bond geometry to three B and one C atom. The B–B bond length is 1.85 Å. The B–C bond length is 1.71 Å. In the eighth B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–C bond length is 1.67 Å. In the ninth B site, B is bonded in a single-bond geometry to three B and one C atom. The B–B bond length is 1.72 Å. The B–C bond length is 1.38 Å. In the tenth B site, B is bonded in a 6-coordinate geometry to five B and one C atom. There are a spread of B–B bond distances ranging from 1.68–1.91 Å. The B–C bond length is 2.03 Å. In the eleventh B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–B bond length is 1.87 Å. The B–C bond length is 1.72 Å. In the twelfth B site, B is bonded in a distorted bent 120 degrees geometry to three B and two C atoms. There are a spread of B–B bond distances ranging from 1.68–1.98 Å. Both B–C bond lengths are 1.59 Å. In the thirteenth B site, B is bonded in a single-bond geometry to one B and one C atom. The B–B bond length is 1.73 Å. The B–C bond length is 1.38 Å. In the fourteenth B site, B is bonded in a 1-coordinate geometry to five B and one C atom. There are a spread of B–B bond distances ranging from 1.69–1.86 Å. The B–C bond length is 1.81 Å. In the fifteenth B site, B is bonded in a distorted bent 120 degrees geometry to three B and two C atoms. The B–B bond length is 1.84 Å. There is one shorter (1.39 Å) and one longer (1.68 Å) B–C bond length. In the sixteenth B site, B is bonded in a distorted single-bond geometry to three B and one C atom. There is one shorter (1.64 Å) and one longer (2.01 Å) B–B bond length. The B–C bond length is 1.58 Å. In the seventeenth B site, B is bonded in a 1-coordinate geometry to four B and two C atoms. The B–B bond length is 1.66 Å. There is one shorter (1.72 Å) and one longer (1.81 Å) B–C bond length. In the eighteenth B site, B is bonded in a 6-coordinate geometry to five B and one C atom. There are a spread of B–B bond distances ranging from 1.64–1.85 Å. The B–C bond length is 2.00 Å. In the nineteenth B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–B bond length is 1.78 Å. The B–C bond length is 1.59 Å. In the twentieth B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–C bond length is 1.72 Å. In the twenty-first B site, B is bonded in a single-bond geometry to two B and one C atom. The B–B bond length is 1.89 Å. The B–C bond length is 1.38 Å. In the twenty-second B site, B is bonded in a 1-coordinate geometry to two B and one C atom. The B–B bond length is 1.69 Å. The B–C bond length is 1.65 Å. In the twenty-third B site, B is bonded in a distorted bent 120 degrees geometry to three B and two C atoms. There is one shorter (1.74 Å) and one longer (1.84 Å) B–B bond length. There is one shorter (1.39 Å) and one longer (1.67 Å) B–C bond length. In the twenty-fourth B site, B is bonded in a 1-coordinate geometry to four B and two C atoms. There is one shorter (1.67 Å) and one longer (1.88 Å) B–B bond length. There is one shorter (1.74 Å) and one longer (1.83 Å) B–C bond length. In the twenty-fifth B site, B is bonded in a distorted single-bond geometry to two B and two C atoms. The B–B bond length is 1.62 Å. There is one shorter (1.59 Å) and one longer (1.95 Å) B–C bond length. In the twenty-sixth B site, B is bonded in a distorted single-bond geometry to three B and one C atom. The B–B bond length is 2.04 Å. The B–C bond length is 1.66 Å. In the twenty-seventh B site, B is bonded in a 1-coordinate geometry to five B and one C atom. The B–C bond length is 1.81 Å. In the twenty-eighth B site, B is bonded in a 6-coordinate geometry to five B and one C atom. There are a spread of B–B bond distances ranging from 1.61–1.86 Å. The B–C bond length is 2.00 Å. In the twenty-ninth B site, B is bonded in a distorted bent 120 degrees geometry to one B and two C atoms. The B–B bond length is 1.86 Å. There is one shorter (1.62 Å) and one longer (1.72 Å) B–C bond length. In the thirtieth B site, B is bonded in a distorted single-bond geometry to one B and one C atom. The B–C bond length is 1.58 Å. In the thirty-first B site, B is bonded in a single-bond geometry to two B and one C atom. There is one shorter (1.73 Å) and one longer (1.93 Å) B–B bond length. The B–C bond length is 1.38 Å. In the thirty-second B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.67–2.00 Å. In the thirty-third B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–B bond length is 1.69 Å. The B–C bond length is 1.64 Å. In the thirty-fourth B site, B is bonded in a 1-coordinate geometry to two B and two C atoms. The B–B bond length is 1.73 Å. There is one shorter (1.39 Å) and one longer (1.84 Å) B–C bond length. In the thirty-fifth B site, B is bonded in a distorted single-bond geometry to three B and one C atom. There is one shorter (1.67 Å) and one longer (1.85 Å) B–B bond length. The B–C bond length is 1.71 Å. In the thirty-sixth B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–C bond length is 1.58 Å. In the thirty-seventh B site, B is bonded in a 6-coordinate geometry to six B atoms. The B–B bond length is 2.08 Å. In the thirty-eighth B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–C bond length is 1.67 Å. In the thirty-ninth B site, B is bonded in a distorted bent 120 degrees geometry to one B and two C atoms. The B–B bond length is 1.86 Å. There is one shorter (1.63 Å) and one longer (1.72 Å) B–C bond length. In the fortieth B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–C bond length is 1.57 Å. In the forty-first B site, B is bonded in a single-bond geometry to one B and one C atom. The B–B bond length is 1.73 Å. The B–C bond length is 1.38 Å. In the forty-second B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.98 Å. In the forty-third B site, B is bonded in a 1-coordinate geometry to two B and two C atoms. The B–B bond length is 1.72 Å. There is one shorter (1.39 Å) and one longer (1.85 Å) B–C bond length. In the forty-fourth B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–B bond length is 1.86 Å. The B–C bond length is 1.71 Å. In the forty-fifth B site, B is bonded in a 2-coordinate geometry to two B and two C atoms. The B–B bond length is 1.61 Å. There is one shorter (1.59 Å) and one longer (1.73 Å) B–C bond length. In the forty-sixth B site, B is bonded in a 6-coordinate geometry to six B atoms. The B–B bond length is 2.06 Å. In the forty-seventh B site, B is bonded in a 6-coordinate geometry to six B atoms. In the forty-eighth B site, B is bonded in a single-bond geometry to two B and one C atom. The B–B bond length is 1.73 Å. The B–C bond length is 1.38 Å. In the forty-ninth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.71–1.98 Å. In the fiftieth B site, B is bonded in a 2-coordinate geometry to two B and two C atoms. The B–B bond length is 1.62 Å. There is one shorter (1.59 Å) and one longer (1.71 Å) B–C bond length. In the fifty-first B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–B bond length is 1.86 Å. The B–C bond length is 1.70 Å. In the fifty-second B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–B bond length is 2.07 Å. The B–C bond length is 1.67 Å. In the fifty-third B site, B is bonded in a 6-coordinate geometry to six B atoms. In the fifty-fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.71 Å) and one longer (1.84 Å) B–B bond length. In the fifty-fifth B site, B is bonded in a 6-coordinate geometry to six B atoms. The B–B bond length is 2.08 Å. In the fifty-sixth B site, B is bonded in a distorted single-bond geometry to two B and one C atom. The B–C bond length is 1.67 Å. There are fourteen inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three B atoms. In the second C site, C is bonded in a 6-coordinate geometry to six B atoms. In the third C site, C is bonded in a trigonal planar geometry to three B atoms. In the fourth C site, C is bonded in a trigonal planar geometry to three B atoms. In the fifth C site, C is bonded in a 6-coordinate geometry to six B atoms. In the sixth C site, C is bonded in a 6-coordinate geometry to six B atoms. In the seventh C site, C is bonded in a trigonal planar geometry to three B atoms. In the eighth C site, C is bonded in a trigonal planar geometry to three B atoms. In the ninth C site, C is bonded in a 6-coordinate geometry to six B atoms. In the tenth C site, C is bonded in a trigonal planar geometry to three B atoms. In the eleventh C site, C is bonded in a trigonal planar geometry to three B atoms. In the twelfth C site, C is bonded in a trigonal planar geometry to three B atoms. In the thirteenth C site, C is bonded in a trigonal planar geometry to three B atoms. In the fourteenth C site, C is bonded in a trigonal planar geometry to three B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3TlF15 by Materials Project

TlZr3F15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.13–2.17 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.13–2.16 Å. In the third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.30 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.14–2.16 Å. In the fifth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.27 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.12–2.25 Å. In the seventh Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.01–2.06 Å. In the eighth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.14–2.17 Å. In the ninth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.08–2.18 Å. In the tenth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.13–2.16 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.08–2.19 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.07–2.18 Å. There are four inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in an octahedral geometry to six F1- atoms. All Tl–F bond lengths are 2.19 Å. In the second Tl3+ site, Tl3+ is bonded in an octahedral geometry to six F1- atoms. All Tl–F bond lengths are 2.19 Å. In the third Tl3+ site, Tl3+ is bonded in an octahedral geometry to six F1- atoms. There are two shorter (2.18 Å) and four longer (2.19 Å) Tl–F bond lengths. In the fourth Tl3+ site, Tl3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tl–F bond distances ranging from 2.24–2.32 Å. There are sixty inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the second F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the seventh F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the seventeenth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the twenty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-seventh F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the twenty-eighth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Tl3+ atom. In the twenty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the thirty-third F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the thirty-fourth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the thirty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the thirty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the thirty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirty-ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fortieth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the forty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-third F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-fourth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the forty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the forty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the forty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fiftieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fifty-first F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifty-third F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifty-fourth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the fifty-fifth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the fifty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Tl3+ atom. In the fifty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the fifty-ninth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Tl3+ atom. In the sixtieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Tl3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc11Nb3O24 by Materials Project

Sc11Nb3O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.67 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.05–2.20 Å. In the third Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.65 Å. In the fourth Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share a cornercorner with one NbO6 octahedra and an edgeedge with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Sc–O bond distances ranging from 2.04–2.46 Å. In the fifth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.06–2.25 Å. In the sixth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.66 Å. In the seventh Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.23 Å. In the eighth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.06–2.21 Å. In the ninth Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. In the tenth Sc3+ site, Sc3+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing ScO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Sc–O bond distances ranging from 2.04–2.41 Å. In the eleventh Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.20 Å. In the twelfth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.06–2.20 Å. In the thirteenth Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share a cornercorner with one NbO6 octahedra and an edgeedge with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Sc–O bond distances ranging from 2.04–2.45 Å. In the fourteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.69 Å. In the fifteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.63 Å. In the sixteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.68 Å. In the seventeenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.60 Å. In the eighteenth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.03–2.24 Å. In the nineteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.06–2.68 Å. In the twentieth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.11–2.67 Å. In the twenty-first Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.06–2.18 Å. In the twenty-second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.28 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one ScO7 pentagonal bipyramid and an edgeedge with one ScO7 pentagonal bipyramid. There are a spread of Nb–O bond distances ranging from 1.96–2.08 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.38 Å. In the third Nb5+ site, Nb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.93–2.18 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one ScO7 pentagonal bipyramid and an edgeedge with one ScO7 pentagonal bipyramid. There are a spread of Nb–O bond distances ranging from 1.95–2.11 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.98–2.55 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.96–2.50 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sc3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form distorted OSc3Nb tetrahedra that share corners with five OSc4 tetrahedra, a cornercorner with one OSc3Nb trigonal pyramid, edges with two OSc4 tetrahedra, and an edgeedge with one OSc3Nb trigonal pyramid. In the ninth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb trigonal pyramids. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form distorted OSc3Nb tetrahedra that share corners with six OSc4 tetrahedra, a cornercorner with one OSc3Nb trigonal pyramid, and edges with three OSc3Nb tetrahedra. In the eighteenth O2- site, O2- is bonded to four Sc3+ atoms to form OSc4 tetrahedra that share corners with six OSc3Nb tetrahedra, edges with two OSc4 tetrahedra, and an edgeedge with one OSc3Nb trigonal pyramid. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the twentieth O2- site, O2- is bonded to four Sc3+ atoms to form distorted OSc4 tetrahedra that share corners with six OSc3Nb tetrahedra and edges with three OSc4 tetrahedra. In the twenty-first O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the twenty-second O2- site, O2- is bonded to four Sc3+ atoms to form OSc4 tetrahedra that share corners with five OSc3Nb tetrahedra, a cornercorner with one OSc3Nb trigonal pyramid, and edges with three OSc4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the twenty-fourth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSc4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the twenty-seventh O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form OSc3Nb tetrahedra that share corners with five OSc3Nb tetrahedra, a cornercorner with one OSc3Nb trigonal pyramid, edges with two OSc4 tetrahedra, and an edgeedge with one OSc3Nb trigonal pyramid. In the twenty-eighth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the thirty-first O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSc4 tetrahedra. In the thirty-second O2- site, O2- is bonded to four Sc3+ atoms to form distorted OSc4 tetrahedra that share corners with seven OSc3Nb tetrahedra and edges with three OSc4 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the thirty-fourth O2- site, O2- is bonded to four Sc3+ atoms to form distorted OSc4 tetrahedra that share corners with six OSc3Nb tetrahedra and edges with three OSc4 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form distorted OSc3Nb tetrahedra that share corners with four OSc4 tetrahedra, corners with two equivalent OSc3Nb trigonal pyramids, and edges with three OSc3Nb tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the thirty-seventh O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Nb5+ atoms. In the fortieth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the forty-first O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSc4 tetrahedra. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Nb5+ atoms. In the forty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the forty-fifth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the forty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the forty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the forty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗