Materials Data on TaTlO3 by Materials Project

Abstract

TlTaO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. All Ta–O bond lengths are 2.01 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ta–O bond lengths. 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 37–38°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. All Ta–O bond lengths are 2.01 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.74–2.90 Å. In the second Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.79 Å) and two longer (2.81 Å) Tl–O bond lengths. In the third Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.76–2.85 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two Tl1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two Tl1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two Tl1+ atoms.