Materials Data on LaTaO4 by Materials Project

Abstract

LaTaO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–3.03 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–38°. There are a spread of Ta–O bond distances ranging from 1.93–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded to three equivalent La3+ and one Ta5+ atom to form distorted corner-sharing OLa3Ta tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one Ta5+ atom.