Materials Data on CsNaTiO3 by Materials Project

Abstract

CsNaTiO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.93 Å) and two longer (3.05 Å) Cs–O bond lengths. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.41 Å) and one longer (2.53 Å) Na–O bond lengths. Ti4+ is bonded to five O2- atoms to form distorted edge-sharing TiO5 trigonal bipyramids. There is one shorter (1.77 Å) and four longer (1.99 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Na1+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ti4+ atoms.