Materials Data on LaTb2RuO7 by Materials Project

Abstract

LaTb2RuO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent RuO6 octahedra, corners with three equivalent TbO7 pentagonal bipyramids, edges with two equivalent RuO6 octahedra, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Tb–O bond distances ranging from 2.22–2.54 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.73 Å) La–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with four equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+, one La3+, and one Ru5+ atom. In the second O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Tb2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent Ru5+ atoms.