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At least 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Linear Viscoelastic Properties of Putative Cyclic Polymers Synthesized by Reversible Radical Recombination Polymerization (R3P)

Linear viscoelastic properties in both melt and solution states are reported for a series of poly(3,6-dioxa-1,8-octanedithiol) (polyDODT) made by reversible radical recombination polymerization (R 3 P) under conditions designed to produce linear (LDODT), cyclic (RDODT) and linear-cyclic mixtures (LRDODT). PolyDODT is amorphous (T g < -50 °C) and highly flexible (entanglement molecular weight M e,lin ≈ 1850 g/mol for LDODT). PolyDODT’s low T g and low M e,lin enable characterization over a wide dynamic range and a wide range of dimensionless weight-average molecular weight Z w = M w /M e,lin . Measurements at temperatures from -57 °C to 100 °C provide up to 18 deades of reduced frequency, which is necessary to characterize RDODT melts with Z w from 23 to 300. The two highest molecular weight polymers in the present RDODT series have such high M w (406k and 556k g/mol) that mass spectrometry, NMR spectroscopy, and even chemical assays for chain ends are unable to rule out up to 2 mol% linear contaminant. By studying the samples in solution (using dilution to reduce Z w ) we could compare their dynamics with those of previously established high-purity polystyrene (PS) rings (limited to Z w ≤ 13.6). RDODT solutions with Z w < 15 (concentrations <5wt% for RDODT-406k and 556k) have dynamic moduli G^* that accord with LCCC-purified PS rings in terms of the frequency dependence (including the absence of a plateau), the progression of shapes of G* as a function of Z w , and the linear scaling of their zero-shear viscosity η0 with M w . The shape of G* as a function of Z w for solutions of RDODT-406k and -556k also accord with lower M w RDODT melts (which have ≤ 1.3mol% linear contaminant). Thus, measurement of the linear viscoelastic properties of appropriate concentrations of high M w (>200k g/mol) putative cyclic polymers, in which linear chains evade spectroscopic detection, may provide an alternative means (though not fully proven) of validation of sample purity. When Z w > 15 (including all seven RDODT melts and eight of their solutions), G* has a rubbery plateau. This suggests that the onset of entanglement-like behavior in rings requires 4-5-fold greater Z w than is required for linear chains. Further, the plateau moduli of RDODT samples are indistinguishable from G N o of the corresponding LDODT (melt or matched-concentration solutions). In entangled linear polymers, the observation that G N o is independent of Z w follows from limitations on lateral fluctuations due to neighboring chains becoming independent of position along a given chain. The present results for RDODT suggest that this holds for sufficiently long endless chains, too. While the RDODT have the same G N o as entangled LDODT, when Z w > 60 the terminal relaxation, if reached at all, of RDODT extends to orders of magnitude lower frequency than an entangled linear polymer of the same Z w . Consequently, the viscosity of RDODT with Z w > 60 increases with Z w much more strongly than the 3.4-power observed for entangled linear polymers. Lastly, these novel polymers, with disulfide-linked backbone and broad relaxation time distribution may prove important in relation to biodegradable elastomers and materials with exceptional low-frequency dissipation, extending at least 12 decades below the onset of the rubbery plateau.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Materials Data on Li9V3(WO4)7 by Materials Project

Li9V3(WO4)7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.56 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.65 Å. V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent WO4 tetrahedra and edges with two equivalent WO6 octahedra. There are a spread of V–O bond distances ranging from 2.09–2.29 Å. There are three inequivalent W+4.86+ sites. In the first W+4.86+ site, W+4.86+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.88 Å) and three longer (2.38 Å) W–O bond lengths. In the second W+4.86+ site, W+4.86+ is bonded to six O2- atoms to form distorted WO6 octahedra that share edges with two equivalent VO6 octahedra and edges with two equivalent WO6 octahedra. There are a spread of W–O bond distances ranging from 1.81–2.18 Å. In the third W+4.86+ site, W+4.86+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of W–O bond distances ranging from 1.80–1.83 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one V+4.33+, and three W+4.86+ atoms to form distorted edge-sharing OLi2VW3 octahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V+4.33+, and one W+4.86+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one W+4.86+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent W+4.86+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W+4.86+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one W+4.86+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one V+4.33+, and one W+4.86+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W+4.86+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn3(WO4)7 by Materials Project

Li9Mn3(WO4)7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.57 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.61 Å. There are three inequivalent W+5.86+ sites. In the first W+5.86+ site, W+5.86+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.89 Å) and three longer (2.24 Å) W–O bond lengths. In the second W+5.86+ site, W+5.86+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.18 Å. In the third W+5.86+ site, W+5.86+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.83 Å. Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.06–2.53 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, three W+5.86+, and one Mn2+ atom to form distorted edge-sharing OLi2MnW3 octahedra. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one W+5.86+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one W+5.86+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent W+5.86+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W+5.86+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one W+5.86+ atom. In the seventh O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Li1+, one W+5.86+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W+5.86+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Cr3(WO4)7 by Materials Project

Li9Cr3(WO4)7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.49 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.66 Å. There are three inequivalent W+5.43+ sites. In the first W+5.43+ site, W+5.43+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with six equivalent CrO6 octahedra and edges with three equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are three shorter (1.84 Å) and three longer (2.20 Å) W–O bond lengths. In the second W+5.43+ site, W+5.43+ is bonded to six O2- atoms to form distorted WO6 octahedra that share edges with two equivalent CrO6 octahedra and edges with three WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.20 Å. In the third W+5.43+ site, W+5.43+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of W–O bond distances ranging from 1.79–1.84 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent WO6 octahedra, corners with two equivalent WO4 tetrahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Cr–O bond distances ranging from 1.99–2.38 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, three W+5.43+, and one Cr3+ atom to form edge-sharing OLi2CrW3 octahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one W+5.43+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one W+5.43+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent W+5.43+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W+5.43+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one W+5.43+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one W+5.43+, and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one W+5.43+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2W2O15 by Materials Project

K2W2O15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.65–3.13 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.68–3.08 Å. There are two inequivalent W sites. In the first W site, W is bonded to five O atoms to form distorted corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.77–2.12 Å. In the second W site, W is bonded to seven O atoms to form distorted WO7 pentagonal bipyramids that share a cornercorner with one OK2WO tetrahedra and a cornercorner with one WO5 trigonal bipyramid. There are a spread of W–O bond distances ranging from 1.81–2.22 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one K and one W atom. In the second O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one K and one O atom. In the fourth O site, O is bonded in a distorted water-like geometry to one W and one O atom. The O–O bond length is 1.34 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent K and one O atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one O atom. The O–O bond length is 1.33 Å. In the seventh O site, O is bonded in a trigonal planar geometry to one K, one W, and one O atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one W and one O atom. The O–O bond length is 1.36 Å. In the ninth O site, O is bonded in a distorted T-shaped geometry to one K, one W, and one O atom. In the tenth O site, O is bonded to two K, one W, and one O atom to form distorted OK2WO tetrahedra that share a cornercorner with one WO7 pentagonal bipyramid. The O–O bond length is 1.35 Å. In the eleventh O site, O is bonded in a 2-coordinate geometry to one W and one O atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one W atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one K and one W atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one K and one W atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReW2C by Materials Project

W2ReC is H-Phase-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one W2ReC sheet oriented in the (0, 0, 1) direction. there are four inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to three equivalent Re and three equivalent C atoms. All W–Re bond lengths are 2.80 Å. All W–C bond lengths are 2.12 Å. In the second W site, W is bonded in a 3-coordinate geometry to three equivalent C atoms. All W–C bond lengths are 2.14 Å. In the third W site, W is bonded to six Re atoms to form distorted WRe6 cuboctahedra that share corners with three equivalent CRe3W3 octahedra, edges with six equivalent WRe6 cuboctahedra, and edges with three equivalent CRe3W3 octahedra. The corner-sharing octahedral tilt angles are 18°. There are three shorter (2.78 Å) and three longer (2.85 Å) W–Re bond lengths. In the fourth W site, W is bonded in a 3-coordinate geometry to three equivalent C atoms. All W–C bond lengths are 2.11 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 3-coordinate geometry to three equivalent W and three equivalent C atoms. All Re–C bond lengths are 2.10 Å. In the second Re site, Re is bonded to six W atoms to form distorted ReW6 cuboctahedra that share corners with three equivalent CW6 octahedra, edges with six equivalent ReW6 cuboctahedra, and edges with three equivalent CW6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two inequivalent C sites. In the first C site, C is bonded to six W atoms to form CW6 octahedra that share corners with three equivalent ReW6 cuboctahedra, edges with three equivalent ReW6 cuboctahedra, and edges with six equivalent CW6 octahedra. In the second C site, C is bonded to three equivalent W and three equivalent Re atoms to form CRe3W3 octahedra that share corners with three equivalent WRe6 cuboctahedra, edges with three equivalent WRe6 cuboctahedra, and edges with six equivalent CRe3W3 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3(W5C2)2 by Materials Project

Co3(W5C2)2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent W sites. In the first W site, W is bonded in a 2-coordinate geometry to two equivalent W and two equivalent Co atoms. Both W–W bond lengths are 2.59 Å. Both W–Co bond lengths are 2.60 Å. In the second W site, W is bonded in a distorted bent 150 degrees geometry to one W and two equivalent C atoms. The W–W bond length is 2.95 Å. Both W–C bond lengths are 2.12 Å. In the third W site, W is bonded to twelve W atoms to form WW12 cuboctahedra that share edges with six equivalent CCo2W4 octahedra and faces with two equivalent WW12 cuboctahedra. Co is bonded in a 3-coordinate geometry to two equivalent W and three C atoms. There is one shorter (1.86 Å) and two longer (2.07 Å) Co–C bond length. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three equivalent Co atoms. In the second C site, C is bonded to four equivalent W and two equivalent Co atoms to form CCo2W4 octahedra that share corners with six equivalent CCo2W4 octahedra and edges with two equivalent WW12 cuboctahedra. The corner-sharing octahedra tilt angles range from 24–41°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TcW2C by Materials Project

W2TcC is H-Phase-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one W2TcC sheet oriented in the (0, 0, 1) direction. there are four inequivalent W+3.50+ sites. In the first W+3.50+ site, W+3.50+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All W–C bond lengths are 2.13 Å. In the second W+3.50+ site, W+3.50+ is bonded to three equivalent Tc3- and three equivalent C4- atoms to form distorted edge-sharing WTc3C3 octahedra. All W–Tc bond lengths are 2.80 Å. All W–C bond lengths are 2.12 Å. In the third W+3.50+ site, W+3.50+ is bonded in a 6-coordinate geometry to six Tc3- atoms. There are three shorter (2.73 Å) and three longer (2.88 Å) W–Tc bond lengths. In the fourth W+3.50+ site, W+3.50+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All W–C bond lengths are 2.12 Å. There are two inequivalent Tc3- sites. In the first Tc3- site, Tc3- is bonded in a 12-coordinate geometry to six W+3.50+ atoms. In the second Tc3- site, Tc3- is bonded in a 3-coordinate geometry to three equivalent W+3.50+ and three equivalent C4- atoms. All Tc–C bond lengths are 2.08 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent W+3.50+ and three equivalent Tc3- atoms to form edge-sharing CTc3W3 octahedra. In the second C4- site, C4- is bonded to six W+3.50+ atoms to form edge-sharing CW6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiNi3W2 by Materials Project

W2Ni3Si is Hexagonal Laves-derived structured and 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 four W, ten Ni, and two equivalent Si atoms. There are a spread of W–W bond distances ranging from 2.78–2.92 Å. There are a spread of W–Ni bond distances ranging from 2.71–2.83 Å. Both W–Si bond lengths are 2.76 Å. In the second W site, W is bonded in a 12-coordinate geometry to three equivalent W, eight Ni, and four equivalent Si atoms. There are a spread of W–Ni bond distances ranging from 2.70–2.79 Å. There are two shorter (2.74 Å) and two longer (2.80 Å) W–Si bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to six W, two equivalent Ni, and four equivalent Si atoms to form NiSi4Ni2W6 cuboctahedra that share corners with eighteen NiSi4Ni2W6 cuboctahedra, edges with six NiSi4Ni2W6 cuboctahedra, faces with eight equivalent SiSi2Ni4W6 cuboctahedra, and faces with ten NiNi6W6 cuboctahedra. Both Ni–Ni bond lengths are 2.38 Å. There are two shorter (2.25 Å) and two longer (2.47 Å) Ni–Si bond lengths. In the second Ni site, Ni is bonded to six W and six Ni atoms to form NiNi6W6 cuboctahedra that share corners with six equivalent SiSi2Ni4W6 cuboctahedra, corners with twelve NiSi4Ni2W6 cuboctahedra, edges with two equivalent NiNi6W6 cuboctahedra, edges with four equivalent SiSi2Ni4W6 cuboctahedra, faces with two equivalent SiSi2Ni4W6 cuboctahedra, and faces with sixteen NiSi4Ni2W6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.32–2.43 Å. In the third Ni site, Ni is bonded to six W and six Ni atoms to form NiNi6W6 cuboctahedra that share corners with eight equivalent SiSi2Ni4W6 cuboctahedra, corners with ten NiSi4Ni2W6 cuboctahedra, edges with six NiSi4Ni2W6 cuboctahedra, faces with four equivalent SiSi2Ni4W6 cuboctahedra, and faces with fourteen NiNi6W6 cuboctahedra. Both Ni–Ni bond lengths are 2.37 Å. In the fourth Ni site, Ni is bonded to six W, four Ni, and two equivalent Si atoms to form NiSi2Ni4W6 cuboctahedra that share corners with four equivalent SiSi2Ni4W6 cuboctahedra, corners with eight NiSi4Ni2W6 cuboctahedra, edges with six equivalent NiSi2Ni4W6 cuboctahedra, faces with six equivalent SiSi2Ni4W6 cuboctahedra, and faces with fourteen NiSi4Ni2W6 cuboctahedra. Both Ni–Si bond lengths are 2.28 Å. Si is bonded to six W, four Ni, and two equivalent Si atoms to form SiSi2Ni4W6 cuboctahedra that share corners with four equivalent SiSi2Ni4W6 cuboctahedra, corners with fourteen NiNi6W6 cuboctahedra, edges with two equivalent SiSi2Ni4W6 cuboctahedra, edges with four equivalent NiNi6W6 cuboctahedra, faces with four equivalent SiSi2Ni4W6 cuboctahedra, and faces with fourteen NiSi4Ni2W6 cuboctahedra. There are one shorter (2.35 Å) and one longer (2.42 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3W10C3 by Materials Project

W10Fe3C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent W sites. In the first W site, W is bonded in a 12-coordinate geometry to two equivalent W and two equivalent Fe atoms. Both W–W bond lengths are 2.61 Å. Both W–Fe bond lengths are 2.53 Å. In the second W site, W is bonded in a distorted bent 150 degrees geometry to one W and two equivalent C atoms. The W–W bond length is 2.92 Å. Both W–C bond lengths are 2.12 Å. In the third W site, W is bonded to twelve W atoms to form WW12 cuboctahedra that share edges with six equivalent CFe2W4 octahedra and faces with two equivalent WW12 cuboctahedra. Fe is bonded in a distorted rectangular see-saw-like geometry to two equivalent W and two equivalent C atoms. Both Fe–C bond lengths are 2.11 Å. C is bonded to four equivalent W and two equivalent Fe atoms to form CFe2W4 octahedra that share corners with six equivalent CFe2W4 octahedra and edges with two equivalent WW12 cuboctahedra. The corner-sharing octahedra tilt angles range from 35–43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3(WO3)8 by Materials Project

Li3(WO3)8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.16 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.14 Å. There are three inequivalent W+5.62+ sites. In the first W+5.62+ site, W+5.62+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 28–33°. There is two shorter (1.94 Å) and four longer (1.95 Å) W–O bond length. In the second W+5.62+ site, W+5.62+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of W–O bond distances ranging from 1.94–2.04 Å. In the third W+5.62+ site, W+5.62+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. There are a spread of W–O bond distances ranging from 1.86–2.02 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two W+5.62+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.62+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent W+5.62+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent W+5.62+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent W+5.62+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent W+5.62+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and two W+5.62+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two W+5.62+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Material and component developments for the DEMO divertor using fibre reinforcement and additive manufacturing

Within the research along the European Fusion Roadmap, water-cooled divertor PFCs are foreseen in the design of a first fusion demonstration power plant (DEMO) in order to provide reliable heat removal capability. In the frame of this concerted attempt, the Max Planck Institute for Plasma Physics is concentrating on the development and testing of composite materials based on tungsten (W, preferred armour material) and copper (Cu, preferred heat sink material). W fibres (W f ) as monofilaments and yarns as reinforcement play a central role in these investigations due to their extraordinary properties concerning ductility already at room temperature and high tensile strength. Recent investigations on the impact of radiation damage suggest that the fibres retain their ductility upon irradiation. W reinforced with W fibres (W f /W) allows to overcome the intrinsic brittleness of W. Quantitative mechanical fracture tests of W f /W confirm the basic mechanisms of fibre reinforcement and the increased resistance to mechanical fatigue. The good wettability of W with liquid Cu and the absence of any metallurgical solubility make up an ideal material pairing for composite production. W fibre-reinforced Cu (W f /Cu) cooling tubes provide a rather high thermal conductivity (> 250 W mK -1 ) and at least twice the strength of CuCrZr in hoop direction in the temperature range up to at least 500 °C. Very recent neutron irradiation experiments confirm the sustainment of ductility of the W f /Cu composite. Numerical simulations suggest that thermal stresses in W-Cu PFCs could be strongly reduced by tailoring the local W and Cu volume fraction. This 'freely' distributed material composition can be achieved by means of additively manufactured W skeletons consecutively infiltrated by Cu. Investigations with W preforms produced by Laser Beam Powder Bed Fusion and infiltrated by Cu demonstrate the feasibility of this approach while testing of specifically prepared specimen is ongoing.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Materials Data on NaW2(Br3O)2 by Materials Project

NaW2(OBr3)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two NaW2(OBr3)2 sheets oriented in the (1, 0, 0) direction. Na1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of Na–Br bond distances ranging from 3.20–3.30 Å. There are two inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded to two equivalent O2- and four Br1- atoms to form a mixture of distorted edge and corner-sharing WBr4O2 octahedra. The corner-sharing octahedral tilt angles are 3°. Both W–O bond lengths are 1.94 Å. There are a spread of W–Br bond distances ranging from 2.54–2.71 Å. In the second W+4.50+ site, W+4.50+ is bonded to two equivalent O2- and four Br1- atoms to form a mixture of distorted edge and corner-sharing WBr4O2 octahedra. The corner-sharing octahedral tilt angles are 3°. Both W–O bond lengths are 1.94 Å. There are a spread of W–Br bond distances ranging from 2.54–2.71 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+4.50+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+4.50+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W+4.50+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two W+4.50+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W+4.50+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W+4.50+ atom. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W+4.50+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two W+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5(WO3)18 by Materials Project

Rb5(WO3)18 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share edges with twelve equivalent WO6 octahedra and faces with two equivalent RbO12 cuboctahedra. All Rb–O bond lengths are 3.37 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are six shorter (3.21 Å) and six longer (3.55 Å) Rb–O bond lengths. In the third Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and a faceface with one RbO12 cuboctahedra. There are six shorter (3.33 Å) and six longer (3.40 Å) Rb–O bond lengths. There are three inequivalent W+5.72+ sites. In the first W+5.72+ site, W+5.72+ is bonded to six O2- 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 1.93–1.97 Å. In the second W+5.72+ site, W+5.72+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There is one shorter (1.94 Å) and five longer (1.95 Å) W–O bond length. In the third W+5.72+ site, W+5.72+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with two equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.72+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.72+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent W+5.72+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.72+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.72+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSi2W2O5 by Materials Project

NaNaSi4(W2O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four sodium molecules and one NaSi4(W2O5)2 framework. In the NaSi4(W2O5)2 framework, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.54 Å. There are four inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded in a bent 150 degrees geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.19 Å) W–O bond lengths. In the second W+4.50+ site, W+4.50+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (2.30 Å) W–O bond lengths. In the third W+4.50+ site, W+4.50+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.14 Å. In the fourth W+4.50+ site, W+4.50+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.20 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si site, Si is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si site, Si is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the fourth Si site, Si is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one W+4.50+, and one Si atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one W+4.50+, and one Si atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Si atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Si atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two W+4.50+, and one Si atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W+4.50+ and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiW2(Cl4O)2 by Materials Project

W2Bi(OCl4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one W2Bi(OCl4)2 sheet oriented in the (0, 1, 1) direction. there are two inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded to two O2- and four Cl1- atoms to form a mixture of distorted corner and edge-sharing WCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. Both W–O bond lengths are 1.88 Å. There are a spread of W–Cl bond distances ranging from 2.38–2.58 Å. In the second W+4.50+ site, W+4.50+ is bonded to two O2- and four Cl1- atoms to form a mixture of corner and edge-sharing WCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are one shorter (2.00 Å) and one longer (2.01 Å) W–O bond lengths. There are a spread of W–Cl bond distances ranging from 2.38–2.52 Å. Bi3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.46–3.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+4.50+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W+4.50+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W+4.50+ and one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W+4.50+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two W+4.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two W+4.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one W+4.50+ and one Bi3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one W+4.50+ and one Bi3+ atom. In the seventh Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Bi3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W3C7NCl6O7 by Materials Project

W3C3O7Cl6CC3N crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; four methane molecules; and four W3C3O7Cl6 clusters. In each W3C3O7Cl6 cluster, there are two inequivalent W+3.67+ sites. In the first W+3.67+ site, W+3.67+ is bonded to three O2- and three Cl1- atoms to form distorted edge-sharing WCl3O3 octahedra. There are a spread of W–O bond distances ranging from 2.10–2.22 Å. There are a spread of W–Cl bond distances ranging from 2.34–2.59 Å. In the second W+3.67+ site, W+3.67+ is bonded to three O2- and three Cl1- atoms to form distorted edge-sharing WCl3O3 octahedra. There are one shorter (2.00 Å) and two longer (2.18 Å) W–O bond lengths. There are one shorter (2.33 Å) and two longer (2.50 Å) W–Cl bond lengths. There are two inequivalent C+1.71+ sites. In the first C+1.71+ site, C+1.71+ is bonded in a bent 150 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. In the second C+1.71+ site, C+1.71+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W+3.67+ and one C+1.71+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W+3.67+ and one C+1.71+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one W+3.67+ and one C+1.71+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two W+3.67+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.67+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb(WO3)5 by Materials Project

Sb(WO3)5 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are three inequivalent W+5.40+ sites. In the first W+5.40+ site, W+5.40+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–43°. There are a spread of W–O bond distances ranging from 1.91–2.11 Å. In the second W+5.40+ site, W+5.40+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–38°. There are a spread of W–O bond distances ranging from 1.92–2.03 Å. In the third W+5.40+ site, W+5.40+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. There are a spread of W–O bond distances ranging from 1.85–2.09 Å. Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.11 Å) and two longer (2.75 Å) Sb–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.40+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two W+5.40+ and one Sb3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.40+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W+5.40+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.40+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.40+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W+5.40+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗