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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KLi(WO3)6 by Materials Project

KLi(WO3)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 3.25–3.54 Å. Li1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.69 Å. There are six 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 1–31°. There are a spread of W–O bond distances ranging from 1.92–1.99 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 1–31°. There are a spread of W–O bond distances ranging from 1.91–1.97 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 3–30°. There are a spread of W–O bond distances ranging from 1.93–1.97 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 3–30°. There are a spread of W–O bond distances ranging from 1.93–1.97 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 1–31°. There are a spread of W–O bond distances ranging from 1.92–1.99 Å. 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 1–31°. There are a spread of W–O bond distances ranging from 1.92–1.97 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two W+5.67+ atoms. In the second O2- site, O2- is bonded in a 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 bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two W+5.67+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two 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 T-shaped geometry to one Li1+ and two W+5.67+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Li1+, and two W+5.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Li1+, and two W+5.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Li1+, and two W+5.67+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Li1+, and two W+5.67+ atoms. In the sixteenth O2- site, O2- is bonded in a T-shaped geometry to one K1+, one Li1+, and two W+5.67+ atoms. In the seventeenth O2- site, O2- is bonded in a T-shaped geometry to one K1+, one Li1+, and two W+5.67+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLi(WO3)3 by Materials Project

KLi(WO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 3.25–3.54 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 3.25–3.48 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.72 Å. In the second Li1+ site, Li1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.72 Å. There are six inequivalent W+5.33+ sites. In the first W+5.33+ site, W+5.33+ 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 1.91–1.99 Å. In the second W+5.33+ site, W+5.33+ 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 1.91–1.99 Å. In the third W+5.33+ site, W+5.33+ 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 1.91–2.05 Å. In the fourth W+5.33+ site, W+5.33+ 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 1.90–2.06 Å. In the fifth W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–33°. There are a spread of W–O bond distances ranging from 1.91–2.03 Å. In the sixth W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–33°. There are a spread of W–O bond distances ranging from 1.91–2.05 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two W+5.33+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two W+5.33+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two W+5.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.33+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two W+5.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two W+5.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+, one Li1+, and two W+5.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+, one Li1+, and two W+5.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two W+5.33+ atoms. In the tenth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two W+5.33+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Li1+, and two W+5.33+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Li1+, and two W+5.33+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Li1+, and two W+5.33+ atoms. In the fourteenth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two W+5.33+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Li1+, and two W+5.33+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+, one Li1+, and two W+5.33+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+, one Li1+, and two W+5.33+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two W+5.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLiWO4 by Materials Project

KLiWO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with four LiO4 tetrahedra, corners with six WO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.76–3.01 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.97–3.36 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 2.73–3.09 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one KO6 octahedra and corners with four WO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There is one shorter (1.96 Å) and three longer (1.98 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one KO6 octahedra, corners with four WO4 tetrahedra, and an edgeedge with one KO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There is two shorter (1.96 Å) and two longer (1.97 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with four WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–76°. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–74°. There is two shorter (1.81 Å) and two longer (1.82 Å) W–O bond length. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. There is one shorter (1.81 Å) and three longer (1.82 Å) W–O bond length. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–76°. All W–O bond lengths are 1.82 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Li1+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Li1+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two K1+, one Li1+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Li1+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Li1+, and one W6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Li1+, and one W6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one W6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one W6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Li1+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLiWO4 by Materials Project

KLiWO4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. K1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All K–O bond lengths are 3.50 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent WO4 tetrahedra. There is three shorter (1.90 Å) and one longer (1.94 Å) Li–O bond length. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There is three shorter (1.81 Å) and one longer (1.82 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent K1+, one Li1+, and one W6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLi(WO3)3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLiWO5 by Materials Project

KLiWO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.68–3.24 Å. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent WO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.09 Å. W is bonded to four O atoms to form WO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.79–1.84 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent K and one W atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Li, and one W atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Li atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one Li, and one W atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Li, and one W atom.

36 MATERIALS SCIENCE↗