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At least 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on W3O10 by Materials Project

W3O10 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of W–O bond distances ranging from 1.86–2.03 Å. In the second W site, W is bonded to six O atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of W–O bond distances ranging from 1.74–2.25 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the third O site, O is bonded in a linear geometry to two equivalent W atoms. In the fourth O site, O is bonded in a single-bond geometry to one W atom. In the fifth O site, O is bonded in a single-bond geometry to one W atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs19(W2N5)6 by Materials Project

Cs19(W2N5)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. There are one shorter (3.09 Å) and one longer (3.11 Å) Cs–N bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. There are one shorter (3.10 Å) and one longer (3.17 Å) Cs–N bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Cs–N bond distances ranging from 3.29–3.63 Å. In the fourth Cs1+ site, Cs1+ is bonded in a hexagonal planar geometry to six equivalent N3- atoms. All Cs–N bond lengths are 3.14 Å. There are two inequivalent W+5.92+ sites. In the first W+5.92+ site, W+5.92+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.79–1.92 Å. In the second W+5.92+ site, W+5.92+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.80–1.92 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to two Cs1+ and two equivalent W+5.92+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to one Cs1+ and two equivalent W+5.92+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to four Cs1+ and one W+5.92+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to four Cs1+ and one W+5.92+ atom. In the fifth N3- site, N3- is bonded in a distorted linear geometry to one Cs1+ and two W+5.92+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3(W10C3)2 by Materials Project

Cr3(W10C3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a 3-coordinate geometry to one Cr and two equivalent C atoms. The W–Cr bond length is 2.75 Å. Both W–C bond lengths are 2.33 Å. In the second W site, W is bonded to one Cr and three equivalent C atoms to form a mixture of edge and corner-sharing WCrC3 tetrahedra. The W–Cr bond length is 2.63 Å. All W–C bond lengths are 2.29 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a cuboctahedral geometry to twelve equivalent W atoms. In the second Cr site, Cr is bonded in a distorted tetrahedral geometry to four equivalent W atoms. C is bonded in a 8-coordinate geometry to eight W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WO4 by Materials Project

WO4 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of two WO4 clusters. there are two inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.76–2.34 Å. In the second W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.79–2.20 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one W atom. In the second O site, O is bonded in a distorted T-shaped geometry to three W atoms. In the third O site, O is bonded in a single-bond geometry to one W atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the fifth O site, O is bonded in a single-bond geometry to one W atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W4NO12 by Materials Project

(WO3)8N2 crystallizes in the trigonal P-31m space group. The structure is three-dimensional and consists of three ammonia molecules and one WO3 framework. In the WO3 framework, there are two inequivalent W+5.25+ sites. In the first W+5.25+ site, W+5.25+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of W–O bond distances ranging from 1.87–2.02 Å. In the second W+5.25+ site, W+5.25+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of W–O bond distances ranging from 1.87–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.25+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.25+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two W+5.25+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.25+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3B4W3 by Materials Project

Ta3W3B4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 10-coordinate geometry to six W and four B atoms. There are a spread of Ta–W bond distances ranging from 2.77–2.80 Å. There are a spread of Ta–B bond distances ranging from 2.47–2.50 Å. In the second Ta site, Ta is bonded in a distorted hexagonal planar geometry to six B atoms. There are four shorter (2.42 Å) and two longer (2.48 Å) Ta–B bond lengths. There are two inequivalent W sites. In the first W site, W is bonded in a 10-coordinate geometry to four equivalent Ta and six B atoms. There are four shorter (2.43 Å) and two longer (2.47 Å) W–B bond lengths. In the second W site, W is bonded in a 10-coordinate geometry to four equivalent Ta and six B atoms. There are a spread of W–B bond distances ranging from 2.39–2.47 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to two equivalent Ta, six W, and one B atom. The B–B bond length is 1.93 Å. In the second B site, B is bonded in a 9-coordinate geometry to four Ta, four equivalent W, and one B atom. In the third B site, B is bonded in a 9-coordinate geometry to four Ta, four W, and one B atom. The B–B bond length is 1.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta(Si5W2)2 by Materials Project

Ta(W2Si5)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ta5+ is bonded in a distorted q6 geometry to ten Si+1.60- atoms. There are eight shorter (2.67 Å) and two longer (2.69 Å) Ta–Si bond lengths. There are two inequivalent W+2.75+ sites. In the first W+2.75+ site, W+2.75+ is bonded in a distorted q6 geometry to ten Si+1.60- atoms. There are five shorter (2.63 Å) and five longer (2.65 Å) W–Si bond lengths. In the second W+2.75+ site, W+2.75+ is bonded in a distorted q6 geometry to ten Si+1.60- atoms. There are eight shorter (2.64 Å) and two longer (2.65 Å) W–Si bond lengths. There are five inequivalent Si+1.60- sites. In the first Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to four equivalent Ta5+, one W+2.75+, and five Si+1.60- atoms. There are four shorter (2.64 Å) and one longer (2.74 Å) Si–Si bond lengths. In the second Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to five W+2.75+ and five Si+1.60- atoms. There are one shorter (2.62 Å) and four longer (2.65 Å) Si–Si bond lengths. In the third Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to five equivalent W+2.75+ and five Si+1.60- atoms. There are one shorter (2.62 Å) and four longer (2.66 Å) Si–Si bond lengths. In the fourth Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to five W+2.75+ and five Si+1.60- atoms. In the fifth Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to one Ta5+, four equivalent W+2.75+, and five Si+1.60- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Growth and Characterization of Epitaxial FeWO 4 Thin Films with Controlled Oxygen Stoichiometry

Here, we report the growth of single-phase epitaxial FeWO 4 thin films, using plasma-assisted molecular beam epitaxy, and investigate structural, optical, and electronic properties. The FeWO 4 films grow in (100) orientation on c-plane sapphire (0001) substrates and exhibit 3 rotational twin variants where FeWO 4 [001] is aligned to sapphire [100] equivalent in-plane directions. X-ray diffraction measurements indicate that the epitaxial FeWO 4 (100) structure is optimized when 80-100 W of rf power is applied to an atomic oxygen source during growth, yielding films with minimal strain and impurity phases or other orientations. In films grown with 120 W of rf power, FeWO 4 crystallites develop inhomogeneous and homogeneous strains and are potentially contaminated with Fe 3+ oxide phase impurities. In films grown with 60 W of rf power, FeWO 4 crystallites do not form fully epitaxial layers. X-ray photoelectron spectroscopy indicates that the structural changes are correlated with the Fe 3+ /Fe 2+ oxidation state ratio increasing from 0.6-1.4 with rf power from 60-120 W. X-ray fluorescence spectroscopy indicates that the Fe/W composition ratio is also increasing from 1.1-1.8 with rf power from 60-120 W. Ultraviolet and visible optical absorption spectra indicate a 1.8 ± 0.1 eV band gap with an additional interband absorption feature at 3.1 ± 0.1 eV in the 80-100 W films, with similar onsets observed in the 60 W films. In the 120 W films, the higher lying transition is shifted to 2.7 ± 0.1 eV due to the Fe 3+ enrichment. Electrical resistivity decreases over 2 orders of magnitude with oxidation from 10 4 -10 5 Ω cm in 60 W films to 120 ± 10 Ω cm in 120 W films. Thermopower measurements show p-type to n-type conductivity conversion when oxidation states shift from Fe 2+ majority in the 100 W films to Fe 3+ majority in the 120 W films. We conclude that electron polaron hopping driven by Fe 3+ is a dominant transport mechanism and a source of n-type conductivity in overoxidized FeWO 4 films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Proton-Catalyzed Interconversion of Tungsten(VI) Imido Isopropylidene and Propylene Complexes

Additions of two equivalents of (CF 3 ) 3 COH (R F9 OH) or (CF 3 ) 2 MeCOH (R F6 OH) to W(NAr) 2 R 2 complexes (Ar = 2,6-diisopropylphenyl, R = n-propyl or i-propyl) offer the opportunity to synthesize propylene or isopropylidene olefin metathesis-active complexes in the absence of free propylene. Propylene and isopropylidene complexes (W(NAr)(ArNH 2 )(OR F9 ) 2 (propylene) and W(NAr)(ArNH 2 )(OR F9 ) 2 (CMe 2 )) are formed at room temperature from both W(NAr) 2 (i-propyl) 2 and W(NAr) 2 (n-propyl) 2 complexes upon addition of two equivalents of R F9 OH; no W = CHCH 2 Me complexes are observed. Similar results are found for W(NAd) 2 (propyl) 2 complexes (Ad = 1-adamantyl). Both RNH 2 and RNH 2 B(C 6 F 5 ) 3 (R = Ar or Ad) catalyze the interconversion of propylene and isopropylidene complexes. Addition of R F6 OH to W(NAr) 2 R 2 or W(NAd) 2 R 2 complexes leads to mixtures that contain largely propylene complexes. Addition of (CF 3 )Me 2 COH (R F3 OH) to W(NAr) 2 (i-Pr) 2 yields only propylene complexes. One propylene complex, W(NAd)(OR F9 ) 2 (CH 2 ═CHMe)(dme), was isolated, structurally characterized, and found to react with AdNH 2 to reform W(NAd)(OR F9 ) 2 (CMe 2 )(AdNH 2 ). Furthermore, it is proposed that propylene and isopropylidene complexes interconvert through the formation of an intermediate isopropyl complex.

Alkyls↗
DOE OSTI2023

Time variability of ultra fast BAL outflows using SALT: C IV equivalent width analysis

We study the time variability (over ≤7.3 yr) of ultra fast outflows (UFOs) detected in a sample of 64 C IV broad absorption line (BAL) quasars (with 80 distinct BAL components) monitored using the Southern African Large Telescope. By comparing the properties of the quasar in our sample with those of a control sample of non-BAL quasars, we show that the distributions of black hole mass are different and the bolometric luminosities and optical photometric variations of UFO BAL quasars are slightly smaller compared to that of non-BAL quasars. The detection fraction of C IV equivalent width (W) variability (∼95 per cent), the fractional variability amplitude $\left(\frac{\Delta W}{W}\right)$ and the fraction of ‘highly variable’ BAL (i.e. $\big|$$\frac{\Delta W}{W}$$\big|$ > 0.67) components (∼33 per cent) are higher in our sample compared to the general BAL population. The scatter in $\frac{\Delta W}{W}$ and the fraction of ‘highly variable’ BALs increase with the time-scale probed. The $\frac{\Delta W}{W}$ distribution is asymmetric at large time scales. We attribute this to the BAL strengthening time-scales being shorter than the weakening time-scales. The BAL variability amplitude correlates strongly with the BAL properties compared to the quasar properties. BALs with low W, high-velocity, shallow profiles, and low-velocity width tend to show more variability. When multiple BAL components are present, a correlated variability is seen between low- and high-velocity components with the latter showing a larger amplitude variations. We find an anticorrelation between the fractional variations in the continuum flux and W. While this suggests photoionization induced variability, the scatter in continuum flux is much smaller than that of W.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Constraints on Dynamical Dark Energy from Multiple Probes in the Full Dark Energy Survey

We present results on dark energy evolution, assuming a time-dependent equation of state $w(a)=w_0+w_a(1-a)$, from growth and geometric probes using the full six-year Dark Energy Survey dataset: type Ia supernovae, baryon acoustic oscillations, and weak gravitational lensing and galaxy clustering (3$\times$2pt). The combination yields $w_0=-0.84^{+0.10}_{-0.10}$ and $w_a=-0.44^{+0.60}_{-0.55}$, the tightest constraints ever obtained from a single survey, with $2.2σ$ deviation from a cosmological constant. Adding the DESI DR2 BAO data yields $w_0=-0.84^{+0.06}_{-0.07}$ and $w_a=-0.53^{+0.33}_{-0.28}$, representing the most stringent low-redshift-only test of dynamical dark energy to date, with a $2.3σ$ deviation. In this combination, adding 3$\times$2pt doubles the constraining power. Finally, when combined with primary CMB information, we obtain $w_0=-0.82^{+0.05}_{-0.05}$, $w_a=-0.63^{+0.21}_{-0.18}$, with a $3.0σ$ deviation. We find that including 3$\times$2pt in the previously studied SN + DESI BAO + CMB combination leaves the significance essentially unchanged ($3.2 σ$ to $3.0σ$) while improving the figure of merit by $\sim$10%. We systematically investigate the impact of leaving out each one of the probes and find that the significance of the deviation from a cosmological constant ranges from 2.3 to 3.2$σ$, with best-fit parameters consistently in the region $w_0 >-1$ and $w_a <0$. Excluding SN from the all data combination yields a $2.6σ$ departure from $Λ$CDM, providing a cross-check independent of supernova photometric calibration. These results support the weak preference for evolving dark energy reported by several recent cosmological analyses. By combining growth and geometric probes from a single survey, this work realizes the multi-probe dark energy program envisioned at the inception of DES.

Abbott, T. M.C. [Cerro-Tololo InterAmerican Obs.] ↗
DOE OSTI2026

Analysis and modeling of tungsten emission and net erosion in the DIII-D divertor using updated atomic data

Tungsten (W) is one of the leading candidate materials for plasma-facing components. However, its main drawback is its high radiative efficiency; if W penetrates the plasma, it can lead to core degradation or even collapse. Since eroded tungsten tends to ionize in the sheath and redeposit promptly, the net erosion flux that escapes prompt redeposition can differ significantly from the gross erosion. This work presents a modeling framework to estimate net erosion and photon emission from W coatings exposed to the lower divertor of DIII-D using the DiMES material exposure probe. The approach couples RustBCA for sputtering yields with a Monte Carlo transport code (LPTMC) that models redeposition and W emission. Computation is carried out with new atomic data, based on R-matrix and Mons calculations, leading to lower ionization probabilities and a twofold increase in net erosion estimates compared to calculations done with OPEN-ADAS atomic data. The model results are benchmarked against experimental measurements, showing quantitative agreement for erosion, although the trends in W emission are reproduced only qualitatively. The model is also used to assess whether W II emission can serve as a direct measurement of the net erosion of W in the lower divertor of DIII-D. Simulations show that this is not valid if the electron pressure is above ~120 Pa or if the toroidal length of the eroded material is smaller than the parallel-to-B distance traveled by impurity ions before steady-state conditions are reached. Finally, simulations suggest that when W is sputtered by carbon ions with high impact energies (≳300 eV) in DIII-D, W net erosion scales with W gross erosion and can be numerically approximated using W I flux alone as input.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Materials Data on W3O8 by Materials Project

W3O8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent W+5.33+ sites. In the first W+5.33+ site, W+5.33+ is bonded to seven O2- atoms to form WO7 pentagonal bipyramids that share corners with two equivalent WO6 octahedra, corners with three equivalent WO7 pentagonal bipyramids, an edgeedge with one WO6 octahedra, and edges with two equivalent WO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of W–O bond distances ranging from 1.93–2.13 Å. In the second W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent WO7 pentagonal bipyramids, and edges with two equivalent WO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.93 Å) and four longer (2.02 Å) W–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.33+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.33+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.33+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4W11O35 by Materials Project

K4W11O35 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.43 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.35 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.11 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.09 Å. There are eleven inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of W–O bond distances ranging from 1.77–2.23 Å. In the second W6+ site, W6+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.89–1.98 Å. In the third W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.76–2.25 Å. In the fourth W6+ site, W6+ is bonded to four O2- atoms to form corner-sharing WO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of W–O bond distances ranging from 1.76–1.88 Å. In the fifth W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with two equivalent WO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of W–O bond distances ranging from 1.77–2.25 Å. In the sixth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra, corners with two equivalent WO7 pentagonal bipyramids, and a cornercorner with one WO4 tetrahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of W–O bond distances ranging from 1.89–2.11 Å. In the seventh W6+ site, W6+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.76–1.94 Å. In the eighth W6+ site, W6+ is bonded to seven O2- atoms to form corner-sharing WO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of W–O bond distances ranging from 1.99–2.17 Å. In the ninth W6+ site, W6+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.85–2.15 Å. In the tenth W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.76–2.41 Å. In the eleventh W6+ site, W6+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.86–2.17 Å. There are thirty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two W6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one W6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W6+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two W6+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two W6+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and two W6+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to two W6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W6+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to one K1+ and two W6+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one W6+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two W6+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two W6+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one W6+, and one O2- atom. The O–O bond length is 1.50 Å. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two W6+, and one O2- atom. The O–O bond length is 1.49 Å. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one O2- atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one W6+, and one O2- atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two W6+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two W6+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W6+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and one O2- atom. The O–O bond length is 1.46 Å. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one W6+, and one O2- atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one W6+, and one O2- atom. The O–O bond length is 1.50 Å. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two W6+, and one O2- atom. In the thirty-second O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the thirty-third O2- site, O2- is bonded in a linear geometry to two W6+ atoms. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ and two W6+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(WO3)6 by Materials Project

Ba(WO3)6 crystallizes in the trigonal P31m space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 3.04 Å. There are two inequivalent W+5.67+ sites. In the first W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. In the second W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent W+5.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrW3 by Materials Project

PrW3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a distorted body-centered cubic geometry to fourteen W atoms. There are eight shorter (2.90 Å) and six longer (3.35 Å) Pr–W bond lengths. There are two inequivalent W sites. In the first W site, W is bonded to four equivalent Pr and four equivalent W atoms to form a mixture of distorted corner, edge, and face-sharing WPr4W4 tetrahedra. All W–W bond lengths are 2.90 Å. In the second W site, W is bonded in a 8-coordinate geometry to six equivalent Pr and eight equivalent W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3W by Materials Project

Yb3W is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded to four Yb and four W atoms to form a mixture of distorted edge, corner, and face-sharing YbYb4W4 tetrahedra. All Yb–Yb bond lengths are 3.25 Å. All Yb–W bond lengths are 3.25 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to eight equivalent Yb and six W atoms. There are four shorter (3.74 Å) and two longer (3.77 Å) Yb–W bond lengths. In the third Yb site, Yb is bonded in a 12-coordinate geometry to eight equivalent Yb and six W atoms. There are four shorter (3.74 Å) and two longer (3.77 Å) Yb–W bond lengths. There are two inequivalent W sites. In the first W site, W is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms. In the second W site, W is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2MoW3(SeS2)2 by Materials Project

WTe2WSe2WS2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction; one WS2 sheet oriented in the (0, 0, 1) direction; one WSe2 sheet oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo6+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are three shorter (2.44 Å) and three longer (2.45 Å) Mo–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo6+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WS2 sheet, W+3.33+ is bonded to six S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent W+3.33+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the WSe2 sheet, W+3.33+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.55 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the WTe2 sheet, W+3.33+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.71 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent W+3.33+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms.

36 MATERIALS SCIENCE↗