Materials Data on KLi(WO3)3 by Materials Project

Abstract

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.