Materials Data on CsSr2Ta3O10 by Materials Project

Abstract

CsSr2Ta3O10 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 3.27 Å. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, and faces with four equivalent TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.01 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.98 Å) and four longer (1.99 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.79–2.42 Å. 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 Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and two Ta5+ atoms.