Materials Data on Cs2LaNb2O7 by Materials Project

Abstract

Cs2LaNb2O7 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.91–3.35 Å. La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.91 Å. Nb+4.50+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–26°. There are a spread of Nb–O bond distances ranging from 1.88–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent La3+ and two equivalent Nb+4.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Nb+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent Cs1+ and one Nb+4.50+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Cs1+, two equivalent La3+, and two equivalent Nb+4.50+ atoms.