Materials Data on K2NaInSb2 by Materials Project

Abstract

K2NaInSb2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.67–3.75 Å. In the second K1+ site, K1+ is bonded to five Sb3- atoms to form distorted KSb5 trigonal bipyramids that share corners with six equivalent NaSb4 tetrahedra, corners with six equivalent InSb4 tetrahedra, corners with four equivalent KSb5 trigonal bipyramids, edges with two equivalent NaSb4 tetrahedra, edges with two equivalent InSb4 tetrahedra, and edges with two equivalent KSb5 trigonal bipyramids. There are a spread of K–Sb bond distances ranging from 3.61–3.81 Å. Na1+ is bonded to four Sb3- atoms to form NaSb4 tetrahedra that share corners with two equivalent NaSb4 tetrahedra, corners with two equivalent InSb4 tetrahedra, corners with six equivalent KSb5 trigonal bipyramids, an edgeedge with one NaSb4 tetrahedra, edges with three equivalent InSb4 tetrahedra, and edges with two equivalent KSb5 trigonal bipyramids. There are two shorter (3.12 Å) and two longer (3.21 Å) Na–Sb bond lengths. In3+ is bonded to four Sb3- atoms to form InSb4 tetrahedra that share corners with two equivalent NaSb4 tetrahedra, corners with two equivalent InSb4 tetrahedra, corners with six equivalent KSb5 trigonal bipyramids, an edgeedge with one InSb4 tetrahedra, edges with three equivalent NaSb4 tetrahedra, and edges with two equivalent KSb5 trigonal bipyramids. There are two shorter (2.96 Å) and two longer (3.01 Å) In–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to five K1+, two equivalent Na1+, and two equivalent In3+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to five K1+, two equivalent Na1+, and two equivalent In3+ atoms.