Materials Data on Lu3TaO7 by Materials Project

Abstract

Lu3TaO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one LuO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Lu–O bond distances ranging from 2.15–2.39 Å. In the second Lu3+ site, Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.28–2.83 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent LuO7 pentagonal bipyramids, and edges with four equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–O bond distances ranging from 1.94–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Lu3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In the fifth O2- site, O2- is bonded to three Lu3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OLu3Ta tetrahedra.