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DOE OSTI2020

Materials Data on KNaMoWO6 by Materials Project

KNaWMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with four WO6 octahedra, and faces with four MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.81–2.90 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with four WO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.75–2.88 Å. There are three inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.94–2.04 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–2.08 Å. In the third W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–1.98 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mo–O bond distances ranging from 2.00–2.10 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.88–2.06 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mo–O bond distances ranging from 2.01–2.14 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two W4+ atoms to form distorted OK4W2 octahedra that share corners with twenty OK2Na2MoW octahedra, edges with four equivalent OK4MoW octahedra, and faces with four equivalent OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 4–63°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two W4+ atoms. In the third O2- site, O2- is bonded to four equivalent K1+, one W4+, and one Mo6+ atom to form distorted OK4MoW octahedra that share corners with sixteen OK4MoW octahedra, edges with four OK4W2 octahedra, and faces with six OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 5–61°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+, one W4+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded to four equivalent K1+ and two Mo6+ atoms to form distorted OK4Mo2 octahedra that share corners with twelve OK4W2 octahedra, edges with four equivalent OK4MoW octahedra, and faces with eight OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two W4+ atoms. In the eighth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W4+, and one Mo6+ atom to form distorted OK2Na2MoW octahedra that share corners with fourteen OK4MoW octahedra, edges with two equivalent OK2Na2Mo2 octahedra, and faces with six OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the ninth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W4+, and one Mo6+ atom to form distorted OK2Na2MoW octahedra that share corners with eighteen OK4W2 octahedra, edges with two equivalent OK2Na2Mo2 octahedra, and faces with four OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the tenth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two Mo6+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with ten OK4W2 octahedra, edges with four OK2Na2MoW octahedra, and faces with six OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 1–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Na4Mo7WO24 by Materials Project

K4Na4WMo7O24 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, a faceface with one WO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.81–2.87 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, a faceface with one WO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.79–2.85 Å. W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–1.95 Å. There are five inequivalent Mo+5.43+ sites. In the first Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 2.03–2.11 Å. In the second Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–2.10 Å. In the third Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.93–1.96 Å. In the fourth Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 2.07–2.12 Å. In the fifth Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–2.05 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+, one W2+, and one Mo+5.43+ atom to form distorted OK4MoW octahedra that share corners with fourteen ONa4MoW octahedra, edges with four equivalent OK4Mo2 octahedra, and faces with eight OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the second O2- site, O2- is bonded to four equivalent Na1+, one W2+, and one Mo+5.43+ atom to form distorted ONa4MoW octahedra that share corners with ten OK4MoW octahedra and faces with eight OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the third O2- site, O2- is bonded to four equivalent K1+ and two Mo+5.43+ atoms to form distorted OK4Mo2 octahedra that share corners with sixteen OK4Mo2 octahedra, edges with four OK4MoW octahedra, and faces with six OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Mo+5.43+ atoms. In the fifth O2- site, O2- is bonded to four equivalent K1+ and two Mo+5.43+ atoms to form distorted OK4Mo2 octahedra that share corners with twenty OK4MoW octahedra, edges with four equivalent OK4Mo2 octahedra, and faces with four equivalent OK2Na2Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Mo+5.43+ atoms. In the seventh O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W2+, and one Mo+5.43+ atom to form distorted OK2Na2MoW octahedra that share corners with ten OK4Mo2 octahedra, edges with four OK2Na2Mo2 octahedra, and faces with seven OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the eighth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two Mo+5.43+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with eighteen OK4Mo2 octahedra, edges with two equivalent OK2Na2MoW octahedra, and faces with five OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the ninth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two Mo+5.43+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with sixteen OK4MoW octahedra, edges with two equivalent OK2Na2MoW octahedra, and faces with six OK4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two Mo+5.43+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Na4Mo5(WO8)3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Na4Mo3W5O24 by Materials Project

K4Na4W5Mo3O24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five WO6 octahedra. There are a spread of K–O bond distances ranging from 2.78–2.91 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.90 Å. There are five inequivalent W+4.40+ sites. In the first W+4.40+ site, W+4.40+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.95–2.07 Å. In the second W+4.40+ site, W+4.40+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.93–1.99 Å. In the third W+4.40+ site, W+4.40+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.90–2.04 Å. In the fourth W+4.40+ site, W+4.40+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.93–1.98 Å. In the fifth W+4.40+ site, W+4.40+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.90–2.09 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mo–O bond distances ranging from 2.00–2.14 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mo–O bond distances ranging from 1.98–2.10 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mo–O bond distances ranging from 2.00–2.09 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two W+4.40+ atoms. In the second O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W+4.40+ atoms to form distorted OK2Na2W2 octahedra that share corners with twelve OK4MoW octahedra, edges with two equivalent OK2Na2Mo2 octahedra, and faces with four OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the third O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W+4.40+, and one Mo6+ atom to form distorted OK2Na2MoW octahedra that share corners with fourteen OK4W2 octahedra, edges with two equivalent OK2Na2Mo2 octahedra, and faces with three OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two Mo6+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with six OK4W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with five OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two W+4.40+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, one W+4.40+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, one W+4.40+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W+4.40+, and one Mo6+ atom to form a mixture of distorted corner and face-sharing OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the ninth O2- site, O2- is bonded to four equivalent K1+ and two W+4.40+ atoms to form distorted OK4W2 octahedra that share corners with sixteen OK4Mo2 octahedra, edges with four OK4MoW octahedra, and faces with two equivalent OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two W+4.40+ atoms. In the eleventh O2- site, O2- is bonded to four equivalent K1+, one W+4.40+, and one Mo6+ atom to form distorted OK4MoW octahedra that share corners with twelve OK4W2 octahedra, edges with four OK4W2 octahedra, and faces with four OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+, one W+4.40+, and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded to four equivalent K1+ and two W+4.40+ atoms to form distorted OK4W2 octahedra that share corners with twelve OK4MoW octahedra, edges with four OK4W2 octahedra, and faces with four OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two W+4.40+ atoms. In the fifteenth O2- site, O2- is bonded to four equivalent K1+ and two Mo6+ atoms to form distorted OK4Mo2 octahedra that share corners with ten OK4W2 octahedra, edges with four OK4MoW octahedra, and faces with six OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the sixteenth O2- site, O2- is bonded to four equivalent Na1+ and two Mo6+ atoms to form distorted ONa4Mo2 octahedra that share corners with six OK4Mo2 octahedra and faces with six OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 0–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na2Mo(WO4)3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na2Mo3WO12 by Materials Project

K2Na2WMo3O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with two equivalent WO6 octahedra, and faces with six MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.81–2.86 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with two equivalent WO6 octahedra, and faces with six MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.86 Å. W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.93–2.00 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.96–2.08 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.96 Å) and one longer (2.00 Å) Mo–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two equivalent W2+ atoms to form distorted OK4W2 octahedra that share corners with twenty OK2Na2Mo2 octahedra, edges with four equivalent OK4Mo2 octahedra, and faces with eight equivalent OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent W2+ atoms. In the third O2- site, O2- is bonded to four equivalent K1+ and two equivalent Mo6+ atoms to form distorted OK4Mo2 octahedra that share corners with twenty OK2Na2MoW octahedra, edges with four OK4W2 octahedra, and faces with eight OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded to four equivalent K1+ and two equivalent Mo6+ atoms to form distorted OK4Mo2 octahedra that share corners with twenty OK2Na2MoW octahedra, edges with four equivalent OK4Mo2 octahedra, and faces with eight equivalent OK2Na2Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Mo6+ atoms. In the seventh O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W2+, and one Mo6+ atom to form distorted OK2Na2MoW octahedra that share corners with eighteen OK4Mo2 octahedra, edges with four OK2Na2MoW octahedra, and faces with six OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–65°. In the eighth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two Mo6+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with eighteen OK4W2 octahedra, edges with four OK2Na2MoW octahedra, and faces with six OK4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Na4MoW7O24 by Materials Project

K4Na4W7MoO24 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, a faceface with one MoO6 octahedra, and faces with seven WO6 octahedra. There are a spread of K–O bond distances ranging from 2.82–2.88 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, a faceface with one MoO6 octahedra, and faces with seven WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.79–2.87 Å. There are five inequivalent W+4.86+ sites. In the first W+4.86+ site, W+4.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 2.05–2.11 Å. In the second W+4.86+ site, W+4.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–2.06 Å. In the third W+4.86+ site, W+4.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.97–2.05 Å. In the fourth W+4.86+ site, W+4.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.92–1.99 Å. In the fifth W+4.86+ site, W+4.86+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.92–2.04 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.06 Å) and five longer (2.10 Å) Mo–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two W+4.86+ atoms to form distorted OK4W2 octahedra that share corners with twenty OK2Na2W2 octahedra, edges with four equivalent OK4W2 octahedra, and faces with eight OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two W+4.86+ atoms. In the third O2- site, O2- is bonded to four equivalent K1+ and two W+4.86+ atoms to form distorted OK4W2 octahedra that share corners with twenty OK4W2 octahedra, edges with four OK4W2 octahedra, and faces with eight OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two W+4.86+ atoms. In the fifth O2- site, O2- is bonded to four equivalent K1+, one W+4.86+, and one Mo6+ atom to form distorted OK4MoW octahedra that share corners with twenty-two OK4W2 octahedra, edges with four equivalent OK4W2 octahedra, and faces with eight OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the sixth O2- site, O2- is bonded to four equivalent Na1+, one W+4.86+, and one Mo6+ atom to form a mixture of distorted face and corner-sharing ONa4MoW octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the seventh O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W+4.86+ atoms to form distorted OK2Na2W2 octahedra that share corners with twenty OK4W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with six OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the eighth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W+4.86+ atoms to form distorted OK2Na2W2 octahedra that share corners with twenty OK4W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with six OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the ninth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W+4.86+ atoms to form distorted OK2Na2W2 octahedra that share corners with eighteen OK4W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with seven OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the tenth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W+4.86+, and one Mo6+ atom to form distorted OK2Na2MoW octahedra that share corners with eighteen OK4W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with seven OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°.

36 MATERIALS SCIENCE↗