Materials Data on LaTaTiO6 by Materials Project

Abstract

LaTaTiO6 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 2.44–2.85 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.85 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with three equivalent TaO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.03 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share edges with three equivalent TiO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two La3+, one Ti4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+, one Ti4+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Ta5+ atom.