Materials Data on LaZrTa3O11 by Materials Project

Abstract

LaZrTa3O11 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.63 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.63 Å. Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Zr–O bond distances ranging from 2.08–2.51 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.94–2.51 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.94–2.52 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent ZrO7 pentagonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.95–2.04 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent ZrO7 pentagonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.98–2.02 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, one Zr4+, and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, one Zr4+, and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one La3+, one Zr4+, and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Zr4+, and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ta5+ atoms.