Materials Data on KNaICl by Materials Project
KNaICl is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to two equivalent I1- and four equivalent Cl1- atoms to form KI2Cl4 octahedra that share corners with six equivalent KI2Cl4 octahedra, edges with four equivalent KI2Cl4 octahedra, and edges with eight equivalent NaI4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both K–I bond lengths are 3.41 Å. All K–Cl bond lengths are 3.19 Å. Na1+ is bonded to four equivalent I1- and two equivalent Cl1- atoms to form NaI4Cl2 octahedra that share corners with six equivalent NaI4Cl2 octahedra, edges with four equivalent NaI4Cl2 octahedra, and edges with eight equivalent KI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–I bond lengths are 3.19 Å. Both Na–Cl bond lengths are 3.41 Å. I1- is bonded to two equivalent K1+ and four equivalent Na1+ atoms to form IK2Na4 octahedra that share corners with six equivalent IK2Na4 octahedra, edges with four equivalent IK2Na4 octahedra, and edges with eight equivalent ClK4Na2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded to four equivalent K1+ and two equivalent Na1+ atoms to form ClK4Na2 octahedra that share corners with six equivalent ClK4Na2 octahedra, edges with four equivalent ClK4Na2 octahedra, and edges with eight equivalent IK2Na4 octahedra. The corner-sharing octahedral tilt angles are 0°.