Materials Data on CsNaICl by Materials Project
CsNaICl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to two equivalent I1- and four equivalent Cl1- atoms to form a mixture of corner and edge-sharing CsI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cs–I bond lengths are 3.79 Å. All Cs–Cl bond lengths are 3.37 Å. Na1+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Na–I bond lengths are 3.37 Å. I1- is bonded to two equivalent Cs1+ and four equivalent Na1+ atoms to form a mixture of corner and edge-sharing ICs2Na4 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a square co-planar geometry to four equivalent Cs1+ atoms.
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