Materials Data on KNa4SnSb3 by Materials Project

Abstract

KNa4SnSb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded to five Sb3- atoms to form distorted KSb5 trigonal bipyramids that share corners with two equivalent SnSb4 tetrahedra, corners with six NaSb4 tetrahedra, corners with two equivalent KSb5 trigonal bipyramids, corners with three equivalent NaSb4 trigonal pyramids, edges with two equivalent SnSb4 tetrahedra, edges with four NaSb4 tetrahedra, an edgeedge with one KSb5 trigonal bipyramid, and edges with two equivalent NaSb4 trigonal pyramids. There are a spread of K–Sb bond distances ranging from 3.49–3.72 Å. There are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four Sb3- atoms. There are a spread of Na–Sb bond distances ranging from 3.20–3.55 Å. In the second Na1+ site, Na1+ is bonded to four Sb3- atoms to form NaSb4 tetrahedra that share corners with three equivalent SnSb4 tetrahedra, corners with five NaSb4 tetrahedra, corners with three equivalent KSb5 trigonal bipyramids, corners with two equivalent NaSb4 trigonal pyramids, an edgeedge with one NaSb4 tetrahedra, an edgeedge with one SnSb4 tetrahedra, edges with two equivalent KSb5 trigonal bipyramids, and edges with two equivalent NaSb4 trigonal pyramids. There are a spread of Na–Sb bond distances ranging from 3.15–3.26 Å. In the third Na1+ site, Na1+ is bonded to four Sb3- atoms to form NaSb4 tetrahedra that share corners with three equivalent NaSb4 tetrahedra, corners with five equivalent SnSb4 tetrahedra, corners with three equivalent KSb5 trigonal bipyramids, corners with three equivalent NaSb4 trigonal pyramids, edges with two NaSb4 tetrahedra, edges with two equivalent KSb5 trigonal bipyramids, and an edgeedge with one NaSb4 trigonal pyramid. There are a spread of Na–Sb bond distances ranging from 3.19–3.30 Å. In the fourth Na1+ site, Na1+ is bonded to four Sb3- atoms to form distorted NaSb4 trigonal pyramids that share corners with three equivalent SnSb4 tetrahedra, corners with five NaSb4 tetrahedra, corners with three equivalent KSb5 trigonal bipyramids, corners with two equivalent NaSb4 trigonal pyramids, an edgeedge with one SnSb4 tetrahedra, edges with three NaSb4 tetrahedra, and edges with two equivalent KSb5 trigonal bipyramids. There are a spread of Na–Sb bond distances ranging from 3.28–3.68 Å. Sn4+ is bonded to four Sb3- atoms to form SnSb4 tetrahedra that share corners with eight NaSb4 tetrahedra, corners with two equivalent KSb5 trigonal bipyramids, corners with three equivalent NaSb4 trigonal pyramids, an edgeedge with one NaSb4 tetrahedra, an edgeedge with one SnSb4 tetrahedra, edges with two equivalent KSb5 trigonal bipyramids, and an edgeedge with one NaSb4 trigonal pyramid. There are a spread of Sn–Sb bond distances ranging from 2.85–2.96 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to one K1+, four Na1+, and two equivalent Sn4+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to two equivalent K1+, six Na1+, and one Sn4+ atom. In the third Sb3- site, Sb3- is bonded in a 9-coordinate geometry to two equivalent K1+, six Na1+, and one Sn4+ atom.