DOI: 10.17188/1301570
title: Materials Data on K3LiNb6O15 by Materials Project

description: K3LiNb6O15 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with two equivalent NbO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with eight NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of K–O bond distances ranging from 2.83–3.10 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.39 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.35 Å. Li1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.79 Å. There are six inequivalent Nb+4.33+ sites. In the first Nb+4.33+ site, Nb+4.33+ is bonded to six O2- atoms to form a mixture of corner and face-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–67°. There are a spread of Nb–O bond distances ranging from 1.93–2.12 Å. In the second Nb+4.33+ site, Nb+4.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with seven NbO6 octahedra, faces with two equivalent KO12 cuboctahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–65°. There are a spread of Nb–O bond distances ranging from 1.99–2.13 Å. In the third Nb+4.33+ site, Nb+4.33+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent KO12 cuboctahedra, corners with three NbO6 octahedra, and faces with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Nb–O bond distances ranging from 2.14–2.27 Å. In the fourth Nb+4.33+ site, Nb+4.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with seven NbO6 octahedra, faces with two equivalent KO12 cuboctahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–65°. There are a spread of Nb–O bond distances ranging from 1.95–2.15 Å. In the fifth Nb+4.33+ site, Nb+4.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–28°. There are a spread of Nb–O bond distances ranging from 1.96–2.07 Å. In the sixth Nb+4.33+ site, Nb+4.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–29°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Li1+, and three Nb+4.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three Nb+4.33+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Nb+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three Nb+4.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two Nb+4.33+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three Nb+4.33+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Nb+4.33+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and three Nb+4.33+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Li1+, and two Nb+4.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two Nb+4.33+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+, one Li1+, and two equivalent Nb+4.33+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Nb+4.33+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, two equivalent Li1+, and two Nb+4.33+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Li1+, and two Nb+4.33+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+, one Li1+, and two equivalent Nb+4.33+ atoms.