DOI: 10.17188/1283582
title: Materials Data on Rb3Ta5O14 by Materials Project

description: Rb3Ta5O14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.71–3.40 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.34 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 3.06–3.36 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.16–3.54 Å. There are seven inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of Ta–O bond distances ranging from 1.90–2.14 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with three TaO6 octahedra, edges with two equivalent TaO6 octahedra, and an edgeedge with one TaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Ta–O bond distances ranging from 1.92–2.22 Å. In the third Ta5+ site, Ta5+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing TaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ta–O bond distances ranging from 1.86–2.18 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, corners with two equivalent TaO5 trigonal bipyramids, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. There are a spread of Ta–O bond distances ranging from 1.93–2.21 Å. In the fifth 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 31–43°. There are a spread of Ta–O bond distances ranging from 1.90–2.17 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Ta–O bond distances ranging from 1.96–2.06 Å. In the seventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra, a cornercorner with one TaO5 trigonal bipyramid, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of Ta–O bond distances ranging from 1.94–2.16 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Rb1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to three Rb1+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Ta5+ atoms.