Materials Data on RbLa2TaTi2O10 by Materials Project

Abstract

RbLa2Ti2TaO10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.23 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.43–3.08 Å. 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 2.58–2.85 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 13°. There are a spread of Ti–O bond distances ranging from 1.87–2.07 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.70–2.03 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.80–2.37 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 Ta5+ atom. In the third O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing OLa2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two equivalent Ti4+ atoms.