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DOE OSTI2020

Materials Data on Fe7W6 by Materials Project

Fe7W6 is Frank-Kasper $\mu$ Phase structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to six equivalent W and six equivalent Fe atoms. There are three shorter (3.02 Å) and three longer (3.05 Å) W–W bond lengths. There are three shorter (2.71 Å) and three longer (2.76 Å) W–Fe bond lengths. In the second W site, W is bonded in a 12-coordinate geometry to four W and twelve Fe atoms. There are one shorter (2.67 Å) and three longer (2.86 Å) W–W bond lengths. There are a spread of W–Fe bond distances ranging from 2.72–2.86 Å. In the third W site, W is bonded in a 6-coordinate geometry to eight W and six equivalent Fe atoms. The W–W bond length is 2.56 Å. All W–Fe bond lengths are 2.62 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent W and six equivalent Fe atoms to form FeFe6W6 cuboctahedra that share corners with twelve equivalent FeFe5W7 cuboctahedra, edges with six equivalent FeFe6W6 cuboctahedra, and faces with eighteen equivalent FeFe5W7 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å. In the second Fe site, Fe is bonded to seven W and five Fe atoms to form FeFe5W7 cuboctahedra that share corners with fifteen FeFe6W6 cuboctahedra, edges with five equivalent FeFe5W7 cuboctahedra, and faces with thirteen FeFe6W6 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.40 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(WO2)4 by Materials Project

Mg(WO2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with six WO6 octahedra, edges with three WO6 octahedra, edges with two equivalent MgO5 square pyramids, and a faceface with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. There are a spread of Mg–O bond distances ranging from 2.13–2.24 Å. There are four inequivalent W+3.50+ sites. In the first W+3.50+ site, W+3.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, edges with four WO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of W–O bond distances ranging from 2.02–2.23 Å. In the second W+3.50+ site, W+3.50+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four WO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four WO6 octahedra, and a faceface with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of W–O bond distances ranging from 2.09–2.39 Å. In the third W+3.50+ site, W+3.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, corners with two equivalent MgO5 square pyramids, and edges with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of W–O bond distances ranging from 2.00–2.20 Å. In the fourth W+3.50+ site, W+3.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four WO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of W–O bond distances ranging from 2.11–2.33 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three W+3.50+ atoms. In the fourth O2- site, O2- is bonded to one Mg2+ and three W+3.50+ atoms to form distorted OMgW3 trigonal pyramids that share corners with two equivalent OMgW3 trigonal pyramids and edges with two equivalent OMg2W3 square pyramids. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three W+3.50+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Mg2+ and three W+3.50+ atoms to form OMg2W3 square pyramids that share edges with two equivalent OMg2W3 square pyramids and edges with two equivalent OMgW3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCuW2O7 by Materials Project

W2CuZnO7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent W+5.50+ sites. In the first W+5.50+ site, W+5.50+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one WO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of W–O bond distances ranging from 1.79–1.92 Å. In the second W+5.50+ site, W+5.50+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one WO4 tetrahedra and corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.82–1.93 Å. In the third W+5.50+ site, W+5.50+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and a cornercorner with one WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–47°. There are a spread of W–O bond distances ranging from 1.82–1.94 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.45 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (2.04 Å) Cu–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five WO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.04–2.13 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.52 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W+5.50+, one Cu1+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W+5.50+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.50+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.50+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one W+5.50+, one Cu1+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W+5.50+, one Cu1+, and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.50+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.50+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W+5.50+ and two equivalent Zn2+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one W+5.50+, one Cu1+, and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two W+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3B3W10 by Materials Project

W10B3Si3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent W+2.10+ sites. In the first W+2.10+ site, W+2.10+ is bonded to three B3- and three Si4- atoms to form WSi3B3 octahedra that share corners with six equivalent WSi3B3 octahedra, corners with sixteen WSi3B2 trigonal bipyramids, and faces with eight WSi3B2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–52°. There are a spread of W–B bond distances ranging from 2.34–2.49 Å. There are one shorter (2.48 Å) and two longer (2.79 Å) W–Si bond lengths. In the second W+2.10+ site, W+2.10+ is bonded to two B3- and three Si4- atoms to form WSi3B2 trigonal bipyramids that share corners with four equivalent WSi3B3 octahedra, corners with twelve WSi3B2 trigonal bipyramids, edges with seven WSi3B2 trigonal bipyramids, faces with two equivalent WSi3B3 octahedra, and a faceface with one WSi3B2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–63°. There are one shorter (2.38 Å) and one longer (2.44 Å) W–B bond lengths. There are a spread of W–Si bond distances ranging from 2.49–2.62 Å. In the third W+2.10+ site, W+2.10+ is bonded to three B3- and two equivalent Si4- atoms to form WSi2B3 trigonal bipyramids that share corners with four equivalent WSi3B3 octahedra, corners with twelve WSi3B2 trigonal bipyramids, edges with seven WSi3B2 trigonal bipyramids, faces with two equivalent WSi3B3 octahedra, and a faceface with one WSi2B3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–61°. There are two shorter (2.36 Å) and one longer (2.43 Å) W–B bond lengths. Both W–Si bond lengths are 2.60 Å. In the fourth W+2.10+ site, W+2.10+ is bonded to two equivalent B3- and three Si4- atoms to form WSi3B2 trigonal bipyramids that share corners with four equivalent WSi3B3 octahedra, corners with twelve WSi3B2 trigonal bipyramids, edges with seven WSi3B2 trigonal bipyramids, faces with two equivalent WSi3B3 octahedra, and a faceface with one WSi3B2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–65°. Both W–B bond lengths are 2.35 Å. There are one shorter (2.55 Å) and two longer (2.64 Å) W–Si bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to eight W+2.10+ and one B3- atom. The B–B bond length is 2.17 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to eight W+2.10+ and one Si4- atom. The B–Si bond length is 2.31 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to eight W+2.10+ and one B3- atom. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to ten W+2.10+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Dark Energy Survey: Implications for cosmological expansion models from the final DES baryon acoustic oscillation and supernova data

The Dark Energy Survey (DES) recently released the final results of its two principal probes of the expansion history: Type Ia supernovae (SNe) and baryonic acoustic oscillations (BAO). In this paper, we explore the cosmological implications of these data in combination with external cosmic microwave background (CMB), big bang nucleosynthesis (BBN), and age-of-the-Universe information. The BAO measurement, which is ∼ 2 σ away from Planck ’s Λ CDM predictions, pushes for low values of Ω m compared to Planck, in contrast to SN which prefers a higher value than Planck. We identify several tensions among datasets in the Λ CDM model that cannot be resolved by including either curvature ( k Λ CDM ) or a constant dark energy equation of state ( w CDM ). By combining BAO + SN + CMB despite these mild tensions, we obtain Ω k = - 5.5 - 4.2 + 4.6 × 10 - 3 in k Λ CDM , and w = - 0.94 8 - 0.027 + 0.028 in w CDM . In w CDM , BAO and SN push again in different directions of parameter space, favoring, respectively, w < - 1 and w > - 1 . If we open the parameter space to w 0 w a CDM [where the equation of state of dark energy varies as w ( a ) = w 0 + ( 1 - a ) w a ], all the datasets are mutually more compatible, and we find concordance in the [ w 0 > - 1 , w a < 0 ] quadrant, with BAO pushing for w a < 0 and SN for [ w 0 > - 1 , w a < 0 ] . For DES BAO and SN in combination with Planck -CMB, we find a 3.2 σ deviation from Λ CDM , with w 0 = - 0.67 3 - 0.097 + 0.098 , w a = - 1.3 7 - 0.50 + 0.51 , a Hubble constant of H 0 = 67.8 1 - 0.86 + 0.96 km s - 1 Mpc - 1 , and an abundance of matter of Ω m = 0.310 9 - 0.0099 + 0.0086 . For the combination of all the background cosmological probes considered (including CMB’s angular acoustic scale θ ⋆ ), we still find a deviation of 2.8 σ from Λ CDM in the w 0 - w a plane. Assuming a minimal neutrino mass, this work provides tentative evidence for non- Λ CDM physics, which is consistent with recent claims in support of evolving dark energy, or a source of unknown systematics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Materials Data on W3O10 by Materials Project

W3O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three 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 3–30°. There are a spread of W–O bond distances ranging from 1.88–1.99 Å. In the second W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are a spread of W–O bond distances ranging from 1.88–2.00 Å. In the third W site, W is bonded to six O atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are a spread of W–O bond distances ranging from 1.74–2.22 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two 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 bent 150 degrees geometry to two W atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the seventh O site, O is bonded in a linear geometry to two W atoms. In the eighth O site, O is bonded in a linear geometry to two W atoms. In the ninth O site, O is bonded in a single-bond geometry to one W atom. In the tenth O site, O is bonded in a single-bond geometry to one W atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlCoW by Materials Project

AlCoW crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a 12-coordinate geometry to three equivalent W, five Co, and seven Al atoms. There are one shorter (2.91 Å) and two longer (2.98 Å) W–W bond lengths. There are three shorter (2.68 Å) and two longer (2.90 Å) W–Co bond lengths. There are a spread of W–Al bond distances ranging from 2.82–2.90 Å. In the second W site, W is bonded in a 12-coordinate geometry to four W, seven Co, and five Al atoms. The W–W bond length is 2.72 Å. There are a spread of W–Co bond distances ranging from 2.73–2.91 Å. There are a spread of W–Al bond distances ranging from 2.74–2.88 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six W and six Al atoms to form distorted CoAl6W6 cuboctahedra that share corners with four equivalent AlAl2Co4W6 cuboctahedra, corners with six CoAl6W6 cuboctahedra, edges with six CoAl6W6 cuboctahedra, and faces with fourteen AlAl2Co4W6 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.38–2.43 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six W, four Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.31–2.59 Å. Both Co–Al bond lengths are 2.33 Å. In the third Co site, Co is bonded to six W, four equivalent Co, and two equivalent Al atoms to form distorted CoAl2Co4W6 cuboctahedra that share corners with six CoAl6W6 cuboctahedra, corners with twelve AlAl2Co4W6 cuboctahedra, edges with six CoAl6W6 cuboctahedra, and faces with ten AlAl2Co4W6 cuboctahedra. Both Co–Al bond lengths are 2.36 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six W, four Co, and two equivalent Al atoms to form distorted AlAl2Co4W6 cuboctahedra that share corners with four CoAl6W6 cuboctahedra, corners with four equivalent AlAl4Co2W6 cuboctahedra, edges with six equivalent AlAl2Co4W6 cuboctahedra, faces with six CoAl6W6 cuboctahedra, and faces with eight AlAl2Co4W6 cuboctahedra. Both Al–Al bond lengths are 2.54 Å. In the second Al site, Al is bonded to six W, two equivalent Co, and four Al atoms to form distorted AlAl4Co2W6 cuboctahedra that share corners with four equivalent CoAl2Co4W6 cuboctahedra, corners with eight AlAl2Co4W6 cuboctahedra, edges with two equivalent AlAl4Co2W6 cuboctahedra, faces with six CoAl6W6 cuboctahedra, and faces with ten AlAl2Co4W6 cuboctahedra. There are one shorter (2.38 Å) and one longer (2.51 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrW2ClO10 by Materials Project

ZrW2O10Cl crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a pentagonal bipyramidal geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.27 Å. In the second Zr site, Zr is bonded in a pentagonal bipyramidal geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.24 Å. 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 1.79–2.16 Å. In the second W site, W is bonded in a 5-coordinate geometry to five O and one Cl atom. There are a spread of W–O bond distances ranging from 1.78–2.12 Å. The W–Cl bond length is 2.91 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Zr and two equivalent W atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Zr and two equivalent 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 single-bond geometry to one W atom. In the fifth O site, O is bonded in a single-bond geometry to one W and one Cl atom. The O–Cl bond length is 2.47 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one W atom. In the seventh O site, O is bonded in a linear geometry to one Zr and one W atom. In the eighth O site, O is bonded in a linear geometry to one Zr and one W atom. In the ninth O site, O is bonded in a linear geometry to one Zr and one W atom. In the tenth O site, O is bonded in a distorted water-like geometry to one Zr, one W, and one Cl atom. The O–Cl bond length is 2.36 Å. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Zr and one W atom. Cl is bonded in a 3-coordinate geometry to one W and two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Energetics of boron near tungsten surfaces: A first-principles study

Interest exists in utilizing boron (B) wall conditioning of fusion tokamaks containing tungsten (W) plasma facing components, in order to improve plasma confinement. To understand the interactions of B with W surfaces, first-principles density functional theory calculations have been performed to model the adsorption, diffusion, and solution of B near the W(100), W(110), and W(111) surfaces. The results show that B within a distance of 0.6 nm above the surfaces is adsorbed to the surfaces without activation barriers. B atoms are strongly adsorbed on the W(100) surface with an adsorption energy of 7.80 eV, which is 1.22 and 1.35 eV larger than on the W(110) and W(111) surfaces. B diffusion on the W(100), W(110), and W(111) surfaces has an activation energies of 2.08, 1.12, and 1.47 eV, respectively; while, diffusion from the adsorption sites into the bulk requires 2.2–2.3 eV. The B solution energy below a clean W(100) surface is the lowest, followed by the W(111) and W(110) surfaces. B clustering and B-induced surface deformation as a function of B coverage has been investigated. B on the W(100) surface occupy epitaxial sites at coverages of 0–1.25 ML, but form clusters at higher coverages. B clustering on the W(110) and W(111) surfaces is expected throughout the adsorption process. Compared to a clean surface, B atoms on the W(100) reduce the surface effect on the B solution energy below the surface, while the presence of B on the W(110) and W(111) surfaces generally decreases or increases the B solution energy below surfaces, respectively.

Yang, L. (ORCID:0000000322166071)↗
DOE OSTI2023

Energetics of silicon in the bulk and near surfaces of tungsten: a first-principles study

Abstract Siliconization of the tokamak walls is a candidate method to improve plasma confinement in fusion tokamaks containing tungsten plasma facing components (W PFCs). To understand the interactions of silicon (Si) with W, the Si behavior in bulk W, and near three low-index W surfaces ((100), (110) and (111)) has been investigated using first-principles density functional theory. In bulk W, Si interstitial atoms have a low solution ability and high mobility, and Si atoms can be strongly trapped by W vacancies. The interaction between two Si adatoms is responsible for the stability of adatom superstructures on W surfaces, consistent with previous experimental observation (Tsong and Casanova 1981 Phys. Rev. Lett. 47 113). Although the coverage dependence of Si adsorption and diffusion energetics on surfaces is related to surface orientation, the W(110) surface has lower Si adsorption affinity and higher Si diffusivity than either the W(111) or W(100) surfaces. The most stable Si adatom superstructure on W surfaces is: square c(2 × 2) pattern on W(100) covered with 0.5 ML Si; rectangular c(4 × 2) pattern on W(110) with 0.25 ML Si; and rhombus p(1 × 1) pattern on W(111) with 1 ML Si. The coverage dependence of Si mobility on/toward W surfaces is generally related to the stability of the Si superstructures as a function of coverage on each surface. Interestingly, Si adatoms prefer to transport below the surface and into W subsurface by an exchange mechanism with W atoms, indicating the likelihood of epitaxial growth of W silicide layers on W surfaces during the operation of W PFCs.

Yang, L. (ORCID:0000000322166071)↗
DOE OSTI2020

Materials Data on Sr3LaMn2(WO6)2 by Materials Project

Sr3LaMn2(WO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.06 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.97 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.97 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.04 Å. There are two inequivalent W+5.50+ sites. In the first W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of W–O bond distances ranging from 1.93–2.06 Å. In the second W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of W–O bond distances ranging from 1.95–1.98 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Mn–O bond distances ranging from 2.16–2.27 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Mn–O bond distances ranging from 2.13–2.24 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.50+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.50+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one W+5.50+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one W+5.50+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one W+5.50+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one W+5.50+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one W+5.50+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W+5.50+, and one Mn2+ atom. In the ninth O2- site, O2- is bonded to three Sr2+, one W+5.50+, and one Mn2+ atom to form distorted corner-sharing OSr3MnW square pyramids. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one La3+, one W+5.50+, and one Mn2+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one W+5.50+, and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one W+5.50+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P3(WO6)2 by Materials Project

P3(WO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of W–O bond distances ranging from 2.03–2.09 Å. In the second W+4.50+ site, W+4.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.96–2.00 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 23–36°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 12–38°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 18–37°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W+4.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+4.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+4.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+4.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+4.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+4.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one W+4.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+4.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+4.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+4.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W+4.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+4.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P3W2O13 by Materials Project

W2P3O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent W+5.50+ sites. In the first W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.73–2.08 Å. In the second W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.73–2.20 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–45°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one W+5.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one W+5.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one W+5.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one W+5.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.50+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one W+5.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P3W2O13 by Materials Project

W2P3O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent W+5.50+ sites. In the first W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.73–2.11 Å. In the second W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.73–2.22 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–51°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–50°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one W+5.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W+5.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one W+5.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one W+5.50+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one W+5.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one W+5.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.50+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Na4Mo5(WO8)3 by Materials Project

K4Na4Mo5(WO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with three WO6 octahedra, and faces with five MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.81–2.89 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with three WO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.77–2.87 Å. There are three inequivalent W+3.33+ sites. In the first W+3.33+ site, W+3.33+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–2.07 Å. In the second W+3.33+ site, W+3.33+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. In the third W+3.33+ site, W+3.33+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.95 Å) and one longer (1.97 Å) W–O bond length. There are five inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 2.07–2.12 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–2.08 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 2.02–2.10 Å. In the fourth Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–2.08 Å. In the fifth Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.93–1.97 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two W+3.33+ atoms. In the second O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W+3.33+, and one Mo6+ atom to form distorted OK2Na2MoW octahedra that share corners with eighteen OK4Mo2 octahedra, edges with two equivalent OK2Na2Mo2 octahedra, and faces with six OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the third O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two Mo6+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with eighteen OK4W2 octahedra, edges with two equivalent OK2Na2Mo2 octahedra, and faces with six OK4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two Mo6+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with fourteen OK4W2 octahedra, edges with four OK2Na2MoW octahedra, and faces with six OK4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the fifth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W+3.33+, and one Mo6+ atom to form distorted OK2Na2MoW octahedra that share corners with eighteen OK4MoW octahedra, edges with four OK2Na2MoW octahedra, and faces with four OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the sixth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W+3.33+, and one Mo6+ atom to form distorted OK2Na2MoW octahedra that share corners with fourteen OK4MoW octahedra, edges with four OK2Na2MoW octahedra, and faces with six OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W+3.33+, and one Mo6+ atom to form distorted OK2Na2MoW octahedra that share corners with eighteen OK4W2 octahedra, edges with four OK2Na2MoW octahedra, and faces with four OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two Mo6+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with fourteen OK4W2 octahedra, edges with four OK2Na2MoW octahedra, and faces with six OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the ninth O2- site, O2- is bonded to four equivalent K1+ and two W+3.33+ atoms to form distorted OK4W2 octahedra that share corners with twenty OK4Mo2 octahedra, edges with four OK4Mo2 octahedra, and faces with six OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two W+3.33+ atoms. In the eleventh O2- site, O2- is bonded to four equivalent K1+ and two Mo6+ atoms to form distorted OK4Mo2 octahedra that share corners with sixteen OK4MoW octahedra, edges with four OK4W2 octahedra, and faces with eight OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Mo6+ atoms. In the thirteenth O2- site, O2- is bonded to four equivalent K1+, one W+3.33+, and one Mo6+ atom to form distorted OK4MoW octahedra that share corners with twenty OK4Mo2 octahedra, edges with four OK4W2 octahedra, and faces with six OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+, one W+3.33+, and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded to four equivalent K1+ and two Mo6+ atoms to form distorted OK4Mo2 octahedra that share corners with sixteen OK4W2 octahedra, edges with four OK4Mo2 octahedra, and faces with eight OK2Na2Mo2 octahedra. The corner-sharing octahedra tilt angles range from 2–59°. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na2Mo(WO4)3 by Materials Project

K2Na2Mo(WO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six WO6 octahedra. There are a spread of K–O bond distances ranging from 2.83–2.86 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.81–2.84 Å. There are three inequivalent W+4.67+ sites. In the first W+4.67+ site, W+4.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.93–2.01 Å. In the second W+4.67+ site, W+4.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.92–2.02 Å. In the third W+4.67+ site, W+4.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.93–2.08 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 2.00–2.10 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two equivalent W+4.67+ atoms to form distorted OK2Na2W2 octahedra that share corners with twenty-two OK2Na2W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with eight OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two equivalent W+4.67+ atoms to form distorted OK2Na2W2 octahedra that share corners with twenty-two OK2Na2W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with eight OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the third O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two equivalent W+4.67+ atoms to form distorted OK2Na2W2 octahedra that share corners with twenty-two OK2Na2W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with eight OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two equivalent Mo6+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with twenty-two OK2Na2W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with eight OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fifth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W+4.67+ atoms to form a mixture of distorted edge, corner, and face-sharing OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W+4.67+, and one Mo6+ atom to form a mixture of distorted edge, corner, and face-sharing OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the seventh O2- site, O2- is bonded to four equivalent K1+ and two W+4.67+ atoms to form distorted OK4W2 octahedra that share corners with twenty-two OK2Na2W2 octahedra, edges with four OK4W2 octahedra, and faces with eight OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the eighth O2- site, O2- is bonded to four equivalent Na1+ and two W+4.67+ atoms to form distorted ONa4W2 octahedra that share corners with twenty-two OK2Na2W2 octahedra, edges with four ONa4W2 octahedra, and faces with eight OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the ninth O2- site, O2- is bonded to four equivalent K1+, one W+4.67+, and one Mo6+ atom to form distorted OK4MoW octahedra that share corners with twenty-two OK2Na2W2 octahedra, edges with four OK4W2 octahedra, and faces with eight OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the tenth O2- site, O2- is bonded to four equivalent Na1+, one W+4.67+, and one Mo6+ atom to form distorted ONa4MoW octahedra that share corners with twenty-two OK2Na2W2 octahedra, edges with four ONa4W2 octahedra, and faces with eight OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LaMn2(WO6)2 by Materials Project

Sr3LaMn2(WO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.01 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.17 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.91 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.90 Å. There are two inequivalent W+5.50+ sites. In the first W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of W–O bond distances ranging from 1.96–2.07 Å. In the second W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of W–O bond distances ranging from 1.94–1.97 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Mn–O bond distances ranging from 2.14–2.26 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Mn–O bond distances ranging from 2.15–2.23 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one W+5.50+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one W+5.50+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W+5.50+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one W+5.50+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one W+5.50+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one W+5.50+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one W+5.50+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W+5.50+, and one Mn2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one W+5.50+, and one Mn2+ atom. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Sr2+, one La3+, one W+5.50+, and one Mn2+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.50+, and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one W+5.50+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH24W12C6N3O40 by Materials Project

(WO3)12((CH3)2NH2)3PO4 crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of eighteen dimethylazanium molecules, six phosphoric acid molecules, and six WO3 clusters. In each WO3 cluster, there are three inequivalent W sites. In the first W site, W is bonded in a 5-coordinate geometry to five O atoms. There is one shorter (1.73 Å) and four longer (1.95 Å) W–O bond length. In the second W site, W is bonded in a 5-coordinate geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.74–1.95 Å. In the third W site, W is bonded in a 5-coordinate geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.74–1.95 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent W atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent W atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fifth O site, O is bonded in a single-bond geometry to one W atom. In the sixth O site, O is bonded in a single-bond geometry to one W atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the ninth O site, O is bonded in a single-bond geometry to one W atom.

36 MATERIALS SCIENCE↗