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DOE OSTI2020

Tensile properties of powder-metallurgical-processed tungsten alloys after neutron irradiation near recrystallization temperatures

The tensile properties of powder-metallurgical-processed Pure W, K-doped W, W-3%Re, and K-doped W-3%Re were examined after neutron irradiation up to 0.7 dpa at 910–1020 °C with a thermal neutron shield in the High Flux Isotope Reactor (HFIR). After irradiation, recrystallized Pure W (R) exhibited a brittle fracture mode, while recrystallized K-doped W-3%Re (R) exhibited a ductile fracture mode at 500 °C. K-doped W-3%Re (R) has fine grains, and hence, contains a considerable number of grain boundaries that act as sinks for irradiation defects. Solid solute Re in the W matrix could improve not only the mechanical properties of W, but also its resistance to neutron irradiation. At 500 °C, the ductility of K-doped W-3%Re after irradiation was significantly higher than that of Pure W. The irradiation at ~1000 °C did not induce hardening of stress-relieved (SR) W materials, but SR W materials tended to exhibit a decrease in the ultimate tensile strength (UTS) and an increase in total elongation (TE). Here, the softening due to the recovery and recrystallization of SR W materials and the hardening due to the formation of irradiation defect clusters were balanced during irradiation at ~1000 °C, and ductility was exhibited without an increase in strength.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4W by Materials Project

Al4W crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of W–Al bond distances ranging from 2.56–2.83 Å. In the second W site, W is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of W–Al bond distances ranging from 2.55–2.85 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to four W atoms. In the second Al site, Al is bonded in a 1-coordinate geometry to four W atoms. In the third Al site, Al is bonded in a distorted linear geometry to two W atoms. In the fourth Al site, Al is bonded in a 3-coordinate geometry to three W atoms. In the fifth Al site, Al is bonded in a 3-coordinate geometry to three W atoms. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two equivalent W atoms. In the seventh Al site, Al is bonded in a 2-coordinate geometry to two equivalent W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReW2Br by Materials Project

W2ReBr crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded to four equivalent W, four equivalent Re, and six equivalent Br atoms to form distorted WRe4W4Br6 tetrahedra that share corners with eighteen WRe4W4Br6 tetrahedra and faces with sixteen WW4Br4 tetrahedra. All W–W bond lengths are 2.78 Å. All W–Re bond lengths are 2.78 Å. All W–Br bond lengths are 3.21 Å. In the second W site, W is bonded to four equivalent W and four equivalent Br atoms to form distorted WW4Br4 tetrahedra that share corners with twelve equivalent WRe4W4Br6 tetrahedra, edges with twelve equivalent WW4Br4 tetrahedra, and faces with four equivalent WRe4W4Br6 tetrahedra. All W–Br bond lengths are 2.78 Å. Re is bonded in a distorted body-centered cubic geometry to four equivalent W and four equivalent Br atoms. All Re–Br bond lengths are 2.78 Å. Br is bonded in a distorted body-centered cubic geometry to ten W and four equivalent Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FePbW2 by Materials Project

W2FePb crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a 8-coordinate geometry to four equivalent W, six equivalent Fe, and four equivalent Pb atoms. All W–W bond lengths are 2.78 Å. All W–Fe bond lengths are 3.21 Å. All W–Pb bond lengths are 2.78 Å. In the second W site, W is bonded to four equivalent W and four equivalent Fe atoms to form distorted edge-sharing WFe4W4 tetrahedra. All W–Fe bond lengths are 2.78 Å. Fe is bonded in a distorted body-centered cubic geometry to ten W and four equivalent Pb atoms. All Fe–Pb bond lengths are 2.78 Å. Pb is bonded in a distorted body-centered cubic geometry to four equivalent W and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W9C4 by Materials Project

W9C4 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent W sites. In the first W site, W is bonded in a 3-coordinate geometry to three C atoms. There are a spread of W–C bond distances ranging from 2.10–2.12 Å. In the second W site, W is bonded in a distorted bent 120 degrees geometry to two C atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) W–C bond lengths. In the third W site, W is bonded in a 3-coordinate geometry to three C atoms. There are a spread of W–C bond distances ranging from 2.11–2.13 Å. There are four inequivalent C sites. In the first C site, C is bonded to six W atoms to form a mixture of edge and corner-sharing CW6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. In the second C site, C is bonded to six W atoms to form a mixture of edge and corner-sharing CW6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. In the third C site, C is bonded to six equivalent W atoms to form a mixture of edge and corner-sharing CW6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the fourth C site, C is bonded to six equivalent W atoms to form a mixture of edge and corner-sharing CW6 octahedra. The corner-sharing octahedral tilt angles are 49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnW5O7 by Materials Project

W5ZnO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent W+2.40+ sites. In the first W+2.40+ site, W+2.40+ is bonded to six O2- atoms to form edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 2.12–2.45 Å. In the second W+2.40+ site, W+2.40+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 2.11–2.67 Å. In the third W+2.40+ site, W+2.40+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All W–O bond lengths are 2.53 Å. Zn2+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.18 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four W+2.40+ and one Zn2+ atom to form distorted OZnW4 trigonal bipyramids that share a cornercorner with one OZnW4 trigonal bipyramid, edges with two equivalent OZn2W2 tetrahedra, and edges with two equivalent OZnW4 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent W+2.40+ and two equivalent Zn2+ atoms to form OZn2W2 tetrahedra that share corners with two equivalent OZn2W2 tetrahedra and edges with four equivalent OZnW4 trigonal bipyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to six W+2.40+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W5O7 by Materials Project

W5O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent W+2.80+ sites. In the first W+2.80+ site, W+2.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of W–O bond distances ranging from 2.12–2.32 Å. In the second W+2.80+ site, W+2.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two shorter (2.22 Å) and four longer (2.57 Å) W–O bond lengths. In the third W+2.80+ site, W+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 2.00–2.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent W+2.80+ atoms. In the second O2- site, O2- is bonded to six W+2.80+ atoms to form distorted OW6 octahedra that share corners with two equivalent OW6 octahedra, corners with two equivalent OW5 square pyramids, edges with five equivalent OW6 octahedra, and edges with five equivalent OW5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W+2.80+ atoms. In the fourth O2- site, O2- is bonded to five W+2.80+ atoms to form distorted OW5 square pyramids that share corners with two equivalent OW6 octahedra, a cornercorner with one OW5 square pyramid, edges with five equivalent OW6 octahedra, and edges with two equivalent OW5 square pyramids. The corner-sharing octahedral tilt angles are 9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaW5O7 by Materials Project

CaW5O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.62 Å. There are three inequivalent W+2.40+ sites. In the first W+2.40+ site, W+2.40+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of W–O bond distances ranging from 2.12–2.25 Å. In the second W+2.40+ site, W+2.40+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 29–51°. There are a spread of W–O bond distances ranging from 2.13–2.40 Å. In the third W+2.40+ site, W+2.40+ is bonded in a 2-coordinate geometry to six O2- atoms. There are two shorter (2.73 Å) and four longer (2.83 Å) W–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+ and five W+2.40+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent W+2.40+ atoms to form distorted OCa2W2 tetrahedra that share corners with eight equivalent OCa2W3 square pyramids, corners with four OW6 tetrahedra, and edges with two equivalent OCa2W3 square pyramids. In the third O2- site, O2- is bonded to six W+2.40+ atoms to form distorted OW6 tetrahedra that share a cornercorner with one OCa2W3 square pyramid, corners with three OW6 tetrahedra, edges with two equivalent OCa2W3 square pyramids, and edges with five equivalent OW6 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three W+2.40+ atoms to form distorted OCa2W3 square pyramids that share corners with two equivalent OCa2W3 square pyramids, corners with five OW6 tetrahedra, edges with three equivalent OCa2W3 square pyramids, and edges with three OW6 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Al43W4 by Materials Project

Y6W4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to one Y, one W, and fifteen Al atoms. The Y–Y bond length is 3.44 Å. The Y–W bond length is 3.49 Å. There are a spread of Y–Al bond distances ranging from 3.06–3.44 Å. There are two inequivalent W sites. In the first W site, W is bonded in a distorted q6 geometry to two equivalent Y and ten Al atoms. There are a spread of W–Al bond distances ranging from 2.60–2.73 Å. In the second W site, W is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 Å) and six longer (2.86 Å) W–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Y, two W, and three equivalent Al atoms. There are one shorter (2.76 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.07 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Y, one W, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent W atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Y, one W, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Y and nine Al atoms to form a mixture of face and corner-sharing AlY3Al9 cuboctahedra. All Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Y, one W, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Al43W4 by Materials Project

Ca6W4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to one Ca, one W, and fifteen Al atoms. The Ca–Ca bond length is 3.45 Å. The Ca–W bond length is 3.51 Å. There are a spread of Ca–Al bond distances ranging from 3.10–3.43 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 10-coordinate geometry to two equivalent Ca and ten Al atoms. There are a spread of W–Al bond distances ranging from 2.60–2.73 Å. In the second W site, W is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.70 Å) and six longer (2.85 Å) W–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ca, one W, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.02 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ca and six Al atoms. There are two shorter (2.79 Å) and two longer (2.88 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ca, one W, and two Al atoms. The Al–Al bond length is 2.76 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent W atoms. In the fifth Al site, Al is bonded in a 2-coordinate geometry to one Ca, two W, and three equivalent Al atoms. In the sixth Al site, Al is bonded to three equivalent Ca and nine Al atoms to form a mixture of face and corner-sharing AlCa3Al9 cuboctahedra. All Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ca, one W, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm6Al43W4 by Materials Project

Tm6W4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to one Tm, one W, and fifteen Al atoms. The Tm–Tm bond length is 3.43 Å. The Tm–W bond length is 3.47 Å. There are a spread of Tm–Al bond distances ranging from 3.05–3.42 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 10-coordinate geometry to two equivalent Tm and ten Al atoms. There are a spread of W–Al bond distances ranging from 2.60–2.73 Å. In the second W site, W is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 Å) and six longer (2.86 Å) W–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Tm, two W, and three equivalent Al atoms. There are one shorter (2.76 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.05 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Tm, one W, and three Al atoms. There are one shorter (2.71 Å) and one longer (2.86 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent W atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Tm, one W, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Tm and nine Al atoms to form a mixture of corner and face-sharing AlTm3Al9 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Tm, one W, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Ba2Na4Ti8MnSi16(W4O29)2 by Materials Project

K4Na4Ba2Ti8MnSi16(W4O29)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.84–3.26 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 2.75–3.27 Å. Na is bonded in a 3-coordinate geometry to one W and four O atoms. The Na–W bond length is 3.01 Å. There are a spread of Na–O bond distances ranging from 2.27–2.72 Å. Ba is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.83 Å) and two longer (2.98 Å) Ba–O bond lengths. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ti–O bond distances ranging from 1.95–2.07 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Ti–O bond distances ranging from 1.79–2.29 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 3-coordinate geometry to three O atoms. There are a spread of W–O bond distances ranging from 2.06–2.22 Å. In the second W site, W is bonded in a 4-coordinate geometry to one Na and three O atoms. There are a spread of W–O bond distances ranging from 2.32–2.51 Å. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are two shorter (2.09 Å) and four longer (2.24 Å) Mn–O bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two TiO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom. In the second O site, O is bonded in a 1-coordinate geometry to one K, one Ti, one W, and one Si atom. In the third O site, O is bonded in a 1-coordinate geometry to one K, one Ti, one W, and one Si atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent W and one Mn atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two equivalent Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Ti atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two equivalent Si atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two equivalent Si atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one K and two equivalent Si atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to one K, one Ba, one Ti, and one Si atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Ti, one Mn, and one Si atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two Si atoms. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Ti, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ti, one W, and one Si atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Ba, one Ti, and one Si atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to two Ti and two W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6Al43W4 by Materials Project

Ho6W4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to one Ho, one W, and fifteen Al atoms. The Ho–Ho bond length is 3.44 Å. The Ho–W bond length is 3.48 Å. There are a spread of Ho–Al bond distances ranging from 3.06–3.44 Å. There are two inequivalent W sites. In the first W site, W is bonded in a distorted q6 geometry to two equivalent Ho and ten Al atoms. There are a spread of W–Al bond distances ranging from 2.60–2.73 Å. In the second W site, W is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 Å) and six longer (2.86 Å) W–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to one Ho, two W, and three equivalent Al atoms. There are one shorter (2.77 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.06 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ho, one W, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent W atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ho, one W, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Ho and nine Al atoms to form a mixture of face and corner-sharing AlHo3Al9 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ho, one W, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6Al43W4 by Materials Project

Nd6W4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to one Nd, one W, and fifteen Al atoms. The Nd–Nd bond length is 3.47 Å. The Nd–W bond length is 3.54 Å. There are a spread of Nd–Al bond distances ranging from 3.10–3.49 Å. There are two inequivalent W sites. In the first W site, W is bonded in a distorted q6 geometry to two equivalent Nd and ten Al atoms. There are a spread of W–Al bond distances ranging from 2.60–2.72 Å. In the second W site, W is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.71 Å) and six longer (2.85 Å) W–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to one Nd, two W, and three equivalent Al atoms. There are one shorter (2.81 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Nd and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.89 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Nd, one W, and two Al atoms. There are one shorter (2.75 Å) and one longer (2.92 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent W atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Nd, one W, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Nd and nine Al atoms to form a mixture of face and corner-sharing AlNd3Al9 cuboctahedra. All Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Nd, one W, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W2N3 by Materials Project

W2N3 is Corundum-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing WN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–45°. There are a spread of W–N bond distances ranging from 2.10–2.13 Å. In the second W+4.50+ site, W+4.50+ is bonded to six N3- atoms to form a mixture of distorted edge, face, and corner-sharing WN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–N bond distances ranging from 2.07–2.10 Å. In the third W+4.50+ site, W+4.50+ is bonded to six N3- atoms to form a mixture of edge, face, and corner-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 1.99–2.13 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to four W+4.50+ atoms. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to four W+4.50+ atoms. In the third N3- site, N3- is bonded in a rectangular see-saw-like geometry to four W+4.50+ atoms. In the fourth N3- site, N3- is bonded in a rectangular see-saw-like geometry to four W+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu6Al43W4 by Materials Project

Lu6W4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to one Lu, one W, and fifteen Al atoms. The Lu–Lu bond length is 3.41 Å. The Lu–W bond length is 3.47 Å. There are a spread of Lu–Al bond distances ranging from 3.05–3.42 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 10-coordinate geometry to two equivalent Lu and ten Al atoms. There are a spread of W–Al bond distances ranging from 2.60–2.73 Å. In the second W site, W is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.67 Å) and six longer (2.87 Å) W–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Lu, two W, and three equivalent Al atoms. There are one shorter (2.74 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Lu and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.04 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Lu, one W, and three Al atoms. There are one shorter (2.71 Å) and one longer (2.85 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent W atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Lu, one W, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Lu and nine Al atoms to form a mixture of corner and face-sharing AlLu3Al9 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Lu, one W, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaWO4 by Materials Project

NaWO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.49 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with three equivalent WO6 octahedra and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Na–O bond distances ranging from 2.33–2.53 Å. There are two inequivalent W sites. In the first W site, W is bonded to six O atoms to form distorted WO6 octahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of W–O bond distances ranging from 1.79–2.26 Å. In the second W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.79–2.31 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one W atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three W atoms. In the third O site, O is bonded in a trigonal planar geometry to one Na and two W atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to three Na and one W atom. In the fifth O site, O is bonded in a distorted linear geometry to two W atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one W atom. In the eighth O site, O is bonded in an L-shaped geometry to two Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4W4O15 by Materials Project

Na4W4O15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.82 Å. In the second Na site, Na is bonded to five O atoms to form NaO5 square pyramids that share corners with three equivalent WO6 octahedra and an edgeedge with one NaO5 square pyramid. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Na–O bond distances ranging from 2.27–2.69 Å. There are two inequivalent W sites. In the first W site, W is bonded to six O atoms to form distorted WO6 octahedra that share corners with three equivalent NaO5 square pyramids and an edgeedge with one WO6 octahedra. There are a spread of W–O bond distances ranging from 1.81–2.15 Å. In the second W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.79–2.26 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three W atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Na and two W atoms. In the third O site, O is bonded in a linear geometry to two equivalent Na atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na and one W atom. In the fifth O site, O is bonded in a 4-coordinate geometry to three Na and one W atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to two Na and one W atom. In the seventh O site, O is bonded to two equivalent Na and two W atoms to form distorted edge-sharing ONa2W2 trigonal pyramids. In the eighth O site, O is bonded in a trigonal planar geometry to one Na and two W atoms.

36 MATERIALS SCIENCE↗