Materials Data on CsTlO2 by Materials Project
CsTlO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Cs–O bond lengths are 3.03 Å. Tl3+ is bonded to six equivalent O2- atoms to form edge-sharing TlO6 octahedra. All Tl–O bond lengths are 2.39 Å. O2- is bonded to three equivalent Cs1+ and three equivalent Tl3+ atoms to form a mixture of distorted edge, face, and corner-sharing OCs3Tl3 octahedra. The corner-sharing octahedra tilt angles range from 0–40°.
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