Materials Data on BaTa2O6 by Materials Project

Abstract

BaTa2O6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.73 Å. In the third Ba2+ site, Ba2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ba–O bond lengths are 2.66 Å. In the fourth Ba2+ site, Ba2+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.71 Å. There are three 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 6–35°. There are a spread of Ta–O bond distances ranging from 1.93–2.05 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 3–34°. There are four shorter (1.99 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 7–34°. There are a spread of Ta–O bond distances ranging from 1.97–2.03 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ba2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing OBa2Ta2 tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing OBa2Ta2 tetrahedra.