Materials Data on KZrS2 by Materials Project
KZrS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All K–S bond lengths are 3.11 Å. Zr3+ is bonded to six equivalent S2- atoms to form edge-sharing ZrS6 octahedra. All Zr–S bond lengths are 2.64 Å. S2- is bonded to three equivalent K1+ and three equivalent Zr3+ atoms to form a mixture of edge and corner-sharing SK3Zr3 octahedra. The corner-sharing octahedral tilt angles are 0°.
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