Materials Data on K3BSb4O13 by Materials Project

Abstract

K3BSb4O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.25 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.30 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.28 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.09 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. There are a spread of Sb–O bond distances ranging from 1.97–2.08 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sb–O bond distances ranging from 1.97–2.12 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Sb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one B3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one B3+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one B3+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two Sb5+ atoms.