Materials Data on Cs3Ta5O14 by Materials Project

Abstract

Cs3Ta5O14 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 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.27–3.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.86–3.55 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.79–3.44 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and a cornercorner with one TaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of Ta–O bond distances ranging from 1.90–2.20 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with three equivalent TaO5 trigonal bipyramids, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ta–O bond distances ranging from 1.94–2.27 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Ta–O bond distances ranging from 1.96–2.07 Å. In the fourth Ta5+ site, Ta5+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with five TaO6 octahedra and an edgeedge with one TaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Ta–O bond distances ranging from 1.85–2.16 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two equivalent Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Ta5+ atoms.