Materials Data on Cs3Sb5O14 by Materials Project

Abstract

Cs3Sb5O14 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one O2- atom. The Cs–O bond length is 2.73 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.56 Å. In the third Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.75–3.63 Å. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with five SbO6 octahedra and a cornercorner with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Sb–O bond distances ranging from 1.97–2.14 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of Sb–O bond distances ranging from 1.98–2.04 Å. In the third Sb5+ site, Sb5+ is bonded to five O2- atoms to form SbO5 trigonal bipyramids that share corners with five SbO6 octahedra and an edgeedge with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Sb–O bond distances ranging from 1.92–2.22 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three equivalent SbO5 trigonal bipyramids, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Sb–O bond distances ranging from 1.96–2.21 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two equivalent Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Sb5+ atoms.