Materials Data on LaTiNbO6 by Materials Project

LaNbTiO6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.59 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent NbO6 octahedra and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–48°. There are a spread of Ti–O bond distances ranging from 1.87–2.21 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent TiO6 octahedra and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–48°. There are a spread of Nb–O bond distances ranging from 1.90–2.25 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 Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded to two equivalent La3+, one Ti4+, and one Nb5+ atom to form distorted corner-sharing OLa2TiNb tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Ti4+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Nb5+ atom.