Materials Data on K2NaTaI6 by Materials Project

Abstract

K2NaTaI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent NaI6 octahedra, and faces with four equivalent TaI6 octahedra. All K–I bond lengths are 4.21 Å. Na1+ is bonded to six equivalent I1- atoms to form NaI6 octahedra that share corners with six equivalent TaI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–I bond lengths are 3.12 Å. Ta3+ is bonded to six equivalent I1- atoms to form TaI6 octahedra that share corners with six equivalent NaI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–I bond lengths are 2.84 Å. I1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Ta3+ atom.