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DOE OSTI2020

Materials Data on CaFeWO6 by Materials Project

CaWFeO6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with four WO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.85 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with four WO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.83 Å. There are two inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six FeO6 octahedra and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is four shorter (1.93 Å) and two longer (1.94 Å) W–O bond length. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six FeO6 octahedra and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is four shorter (1.93 Å) and two longer (1.94 Å) W–O bond length. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six WO6 octahedra and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is two shorter (1.98 Å) and four longer (1.99 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six WO6 octahedra and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is two shorter (1.98 Å) and four longer (1.99 Å) Fe–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted square co-planar geometry to two equivalent Ca, one W, and one Fe atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca, one W, and one Fe atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca, one W, and one Fe atom. In the fourth O site, O is bonded in a distorted square co-planar geometry to two equivalent Ca, one W, and one Fe atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one W, and one Fe atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one W, and one Fe atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one W, and one Fe atom. In the eighth O site, O is bonded in a distorted square co-planar geometry to two Ca, one W, and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf9BW4 by Materials Project

Hf9W4B crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 3-coordinate geometry to two equivalent W and one B atom. Both Hf–W bond lengths are 2.87 Å. The Hf–B bond length is 3.06 Å. In the second Hf site, Hf is bonded in a 1-coordinate geometry to four W and one B atom. There are a spread of Hf–W bond distances ranging from 2.94–3.10 Å. The Hf–B bond length is 2.55 Å. There are two inequivalent W sites. In the first W site, W is bonded to six equivalent Hf and six equivalent W atoms to form face-sharing WHf6W6 cuboctahedra. All W–W bond lengths are 2.70 Å. In the second W site, W is bonded in a 12-coordinate geometry to eight Hf and four W atoms. Both W–W bond lengths are 2.87 Å. B is bonded in a 6-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9W4S by Materials Project

Zr9W4S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted T-shaped geometry to two equivalent W and one S atom. Both Zr–W bond lengths are 2.97 Å. The Zr–S bond length is 3.13 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to four W and one S atom. There are a spread of Zr–W bond distances ranging from 2.93–3.13 Å. The Zr–S bond length is 2.71 Å. There are two inequivalent W sites. In the first W site, W is bonded to six equivalent Zr and six equivalent W atoms to form face-sharing WZr6W6 cuboctahedra. All W–W bond lengths are 2.73 Å. In the second W site, W is bonded in a 12-coordinate geometry to eight Zr and four W atoms. Both W–W bond lengths are 2.86 Å. S is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
NASA NTRS2016

LED Lighting and Plant Growth: Supplemental LED Effects on Development

The growth of plants aboard the International Space Station (ISS) will play a pivotal role in advancing human space exploration to further uncharted destinations. Not only will plants be useful for oxygen production and carbon dioxide reduction, they will also serve as a supplemental food source for the astronaut diet. Research indicates that the most efficient way for these crops to be grown is by using electric lighting – specifically light-emitting diodes (LED) due to their several unique advantages. One of these advantages includes the potential for selecting certain wavelengths. By isolating certain lights, the effects of specific wavelengths on plant growth can be made clearer. This research project examined plant morphology, chlorophyll, biomass production, and nutrient synthesis in ‘Outredgeous’ red romaine lettuce grown under six LED light treatments of white (W), W + blue (B), W + green (G), W + red (R), W + far red (FR), and a Heliospectra lamp (Helio) (-composed of B+G+R+FR LEDs without W LEDS-). It was consistently found that the lettuce grown under the Helio, W + FR, W + R, and W + G treatments all showed improved physiology in terms of shoot length, shoot diameter, fresh mass, and dry mass relative to the W control. The Helio, W + FR, and W + G treatments exhibited significantly larger leaf areas while the Helio and W + FR treatments also produced more leaves on average at 28 days after planting (DAP). The W (control) and W + B treatments showed the highest accumulation of chlorophyll at 28 DAP. In conclusion, lettuce grown under the Helio treatment may be the overall most beneficial for supplementing the astronaut diet in terms of total edible biomass produced in a 28 day crop cycle.

LED↗
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↗