Materials Data on Sb6O13 by Materials Project

Abstract

Sb6O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.42 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded to eight O2- atoms to form distorted SbO8 hexagonal bipyramids that share edges with two equivalent SbO8 hexagonal bipyramids and edges with six SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.31–2.54 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent SbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Sb–O bond distances ranging from 2.00–2.03 Å. In the fourth Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent SbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Sb–O bond distances ranging from 1.92–2.06 Å. In the fifth Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent SbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Sb–O bond distances ranging from 1.96–2.11 Å. In the sixth Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Sb–O bond distances ranging from 1.94–2.04 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+4.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Sb+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.33+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.33+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sb+4.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb+4.33+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb+4.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+4.33+ atoms.