Materials Data on KSb5O13 by Materials Project

Abstract

KO13Sb5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.84 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Sb–O bond distances ranging from 1.95–2.11 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Sb–O bond distances ranging from 1.93–2.08 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–46°. There are a spread of Sb–O bond distances ranging from 1.96–2.19 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Sb5+ atoms.