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DOE OSTI2020

Materials Data on K(WO3)6 by Materials Project

K(WO3)6 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share edges with twelve equivalent WO6 octahedra. All K–O bond lengths are 3.36 Å. W+5.83+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and edges with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent W+5.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(WO3)3 by Materials Project

K(WO3)3 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (3.11 Å) and four longer (3.15 Å) K–O bond lengths. There are two inequivalent W+5.67+ sites. In the first W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is two shorter (1.94 Å) and four longer (1.95 Å) W–O bond length. In the second W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. There are a spread of W–O bond distances ranging from 1.94–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent W+5.67+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(WO3)3 by Materials Project

K(WO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.10–3.15 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.12–3.21 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.11–3.19 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.11–3.17 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.13–3.20 Å. There are fifteen inequivalent W+5.67+ sites. In the first W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–31°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. In the second W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of W–O bond distances ranging from 1.93–1.98 Å. In the third W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of W–O bond distances ranging from 1.91–1.98 Å. In the fourth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.93–1.99 Å. In the fifth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There is five shorter (1.94 Å) and one longer (1.95 Å) W–O bond length. In the sixth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is three shorter (1.93 Å) and three longer (1.95 Å) W–O bond length. In the seventh W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–31°. There are a spread of W–O bond distances ranging from 1.91–1.98 Å. In the eighth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of W–O bond distances ranging from 1.92–1.98 Å. In the ninth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of W–O bond distances ranging from 1.93–1.98 Å. In the tenth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. In the eleventh W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–31°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. In the twelfth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are a spread of W–O bond distances ranging from 1.94–1.98 Å. In the thirteenth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. In the fourteenth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. In the fifteenth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.93–1.98 Å. There are forty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the thirty-third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fortieth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the forty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the forty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the forty-third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the forty-fifth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9(WO3)20 by Materials Project

K9(WO3)20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to thirteen O atoms. There are a spread of K–O bond distances ranging from 2.82–3.29 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 2.82–2.93 Å. In the third K site, K is bonded in a 6-coordinate geometry to thirteen O atoms. There are a spread of K–O bond distances ranging from 2.83–3.29 Å. In the fourth 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 2.83–2.92 Å. In the fifth K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share faces with eight WO6 octahedra. There are a spread of K–O bond distances ranging from 2.77–2.81 Å. There are twelve inequivalent W sites. In the first W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–29°. There are a spread of W–O bond distances ranging from 1.88–1.98 Å. In the second W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–28°. There are a spread of W–O bond distances ranging from 1.90–1.98 Å. In the third W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.91–2.02 Å. In the fourth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.93–2.04 Å. In the fifth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and a faceface with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.89–1.99 Å. In the sixth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and a faceface with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.91–2.05 Å. In the seventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and a faceface with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of W–O bond distances ranging from 1.90–2.06 Å. In the eighth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and a faceface with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–30°. There are a spread of W–O bond distances ranging from 1.89–2.05 Å. In the ninth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.94–2.01 Å. In the tenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.91–1.95 Å. In the eleventh W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There is four shorter (1.95 Å) and two longer (1.96 Å) W–O bond length. In the twelfth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.94–1.96 Å. There are thirty inequivalent O sites. In the first O site, O is bonded in a linear geometry to one K and two W atoms. In the second O site, O is bonded in a linear geometry to one K and two W atoms. In the third O site, O is bonded in a linear geometry to one K and two W atoms. In the fourth O site, O is bonded in a linear geometry to two W atoms. In the fifth O site, O is bonded in a linear geometry to one K and two W atoms. In the sixth O site, O is bonded in a linear geometry to one K and two W atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the ninth O site, O is bonded to two K and two W atoms to form distorted corner-sharing OK2W2 trigonal pyramids. In the tenth O site, O is bonded to two K and two W atoms to form distorted corner-sharing OK2W2 trigonal pyramids. In the eleventh O site, O is bonded in a linear geometry to two W atoms. In the twelfth O site, O is bonded in a linear geometry to one K and two W atoms. In the thirteenth O site, O is bonded in a linear geometry to two W atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two K and two W atoms. In the fifteenth O site, O is bonded to two K and two W atoms to form distorted corner-sharing OK2W2 trigonal pyramids. In the sixteenth O site, O is bonded to two K and two W atoms to form distorted corner-sharing OK2W2 trigonal pyramids. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the nineteenth O site, O is bonded in a distorted linear geometry to two K and two W atoms. In the twentieth O site, O is bonded in a 2-coordinate geometry to two K and two W atoms. In the twenty-first O site, O is bonded in a linear geometry to two W atoms. In the twenty-second O site, O is bonded in a 2-coordinate geometry to two K and two W atoms. In the twenty-third O site, O is bonded in a 2-coordinate geometry to two K and two W atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to two K and two W atoms. In the twenty-fifth O site, O is bonded in a linear geometry to one K and two W atoms. In the twenty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the twenty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the twenty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the thirtieth O site, O is bonded in a linear geometry to one K and two W atoms.

36 MATERIALS SCIENCE↗