Materials Data on LuTaO4 by Materials Project

Abstract

LuTaO4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Lu–O bond distances ranging from 2.19–2.30 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with eight equivalent LuO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Ta–O bond distances ranging from 1.90–2.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Lu3+ and two equivalent Ta5+ atoms.