Materials Data on RbLa2Ti2NbO10 by Materials Project

Abstract

RbLa2Ti2NbO10 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (3.09 Å) and four longer (3.21 Å) Rb–O bond lengths. 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 four shorter (2.45 Å) and four longer (2.80 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.75 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ti–O bond distances ranging from 1.87–2.04 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.70 Å) and four longer (2.02 Å) Ti–O bond length. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.41 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent La3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLa2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms.