Materials Data on K6Na3GaSb4 by Materials Project

Abstract

K6Na3GaSb4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.67–3.95 Å. Na1+ is bonded to four Sb3- atoms to form a mixture of distorted edge and corner-sharing NaSb4 tetrahedra. There are two shorter (3.35 Å) and two longer (3.44 Å) Na–Sb bond lengths. Ga3+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Ga–Sb bond lengths are 2.64 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 11-coordinate geometry to eight equivalent K1+, two equivalent Na1+, and one Ga3+ atom. In the second Sb3- site, Sb3- is bonded to six equivalent K1+ and six equivalent Na1+ atoms to form face-sharing SbK6Na6 cuboctahedra.