DOI: 10.17188/1309834
title: Materials Data on K6Nb11O30 by Materials Project

description: K6Nb11O30 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share faces with two equivalent KO12 cuboctahedra and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.78–3.07 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share faces with two equivalent KO12 cuboctahedra and faces with eight NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.78–3.09 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.84 Å) and two longer (2.97 Å) K–O bond lengths. 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 2.89–2.94 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 2.88–3.07 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.40 Å. There are six inequivalent Nb+4.91+ sites. In the first Nb+4.91+ site, Nb+4.91+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–39°. There are a spread of Nb–O bond distances ranging from 1.88–2.15 Å. In the second Nb+4.91+ site, Nb+4.91+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–39°. There are a spread of Nb–O bond distances ranging from 1.94–2.18 Å. In the third Nb+4.91+ site, Nb+4.91+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–36°. There are a spread of Nb–O bond distances ranging from 2.01–2.07 Å. In the fourth Nb+4.91+ site, Nb+4.91+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are a spread of Nb–O bond distances ranging from 1.95–2.10 Å. In the fifth Nb+4.91+ site, Nb+4.91+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nb–O bond distances ranging from 2.08–2.51 Å. In the sixth Nb+4.91+ site, Nb+4.91+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–31°. There are a spread of Nb–O bond distances ranging from 1.89–2.11 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Nb+4.91+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb+4.91+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Nb+4.91+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+ and two Nb+4.91+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two equivalent Nb+4.91+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two equivalent Nb+4.91+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two K1+ and two Nb+4.91+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Nb+4.91+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Nb+4.91+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two equivalent Nb+4.91+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two equivalent Nb+4.91+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Nb+4.91+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two Nb+4.91+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two equivalent Nb+4.91+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+ and three Nb+4.91+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to three K1+ and two Nb+4.91+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and three Nb+4.91+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and three Nb+4.91+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two equivalent Nb+4.91+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+ and three Nb+4.91+ atoms.