Materials Data on CsBa2Nb3O10 by Materials Project

Abstract

CsBa2Nb3O10 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Cs–O bond lengths are 3.26 Å. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, and faces with four equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–3.07 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.79 Å) and four longer (2.05 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.01 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Nb5+ atoms.