Materials Data on K10In5Sb9 by Materials Project

Abstract

K10In5Sb9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Sb+2.78- atoms to form distorted KSb6 octahedra that share corners with five InSb4 tetrahedra, an edgeedge with one InSb4 tetrahedra, an edgeedge with one KSb5 trigonal bipyramid, and a faceface with one KSb5 square pyramid. There are a spread of K–Sb bond distances ranging from 3.59–4.00 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+2.78- atoms. There are a spread of K–Sb bond distances ranging from 3.57–4.07 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Sb+2.78- atoms. There are a spread of K–Sb bond distances ranging from 3.55–3.77 Å. In the fourth K1+ site, K1+ is bonded in a 1-coordinate geometry to seven Sb+2.78- atoms. There are a spread of K–Sb bond distances ranging from 3.62–4.20 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb+2.78- atoms. There are a spread of K–Sb bond distances ranging from 3.51–3.92 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to four Sb+2.78- atoms. There are a spread of K–Sb bond distances ranging from 3.55–3.88 Å. In the seventh K1+ site, K1+ is bonded to five Sb+2.78- atoms to form distorted KSb5 trigonal bipyramids that share a cornercorner with one KSb5 square pyramid, corners with two equivalent InSb4 tetrahedra, an edgeedge with one KSb6 octahedra, edges with three InSb4 tetrahedra, and an edgeedge with one KSb5 trigonal bipyramid. There are a spread of K–Sb bond distances ranging from 3.63–3.75 Å. In the eighth K1+ site, K1+ is bonded to five Sb+2.78- atoms to form distorted KSb5 square pyramids that share corners with five InSb4 tetrahedra, a cornercorner with one KSb5 trigonal bipyramid, an edgeedge with one InSb4 tetrahedra, and a faceface with one KSb6 octahedra. There are a spread of K–Sb bond distances ranging from 3.41–3.78 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+2.78- atoms. There are a spread of K–Sb bond distances ranging from 3.77–3.99 Å. In the tenth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Sb+2.78- atoms. There are a spread of K–Sb bond distances ranging from 3.55–4.02 Å. There are five inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a trigonal non-coplanar geometry to three Sb+2.78- atoms. There are one shorter (2.93 Å) and two longer (3.06 Å) In–Sb bond lengths. In the second In3+ site, In3+ is bonded to four Sb+2.78- atoms to form InSb4 tetrahedra that share corners with two equivalent KSb6 octahedra, corners with two equivalent KSb5 square pyramids, edges with two equivalent InSb4 tetrahedra, and edges with two equivalent KSb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of In–Sb bond distances ranging from 2.91–2.99 Å. In the third In3+ site, In3+ is bonded in a trigonal non-coplanar geometry to three Sb+2.78- atoms. There are a spread of In–Sb bond distances ranging from 2.98–3.01 Å. In the fourth In3+ site, In3+ is bonded to four Sb+2.78- atoms to form InSb4 tetrahedra that share corners with two equivalent KSb5 square pyramids, corners with two equivalent KSb5 trigonal bipyramids, an edgeedge with one KSb6 octahedra, edges with two equivalent InSb4 tetrahedra, and an edgeedge with one KSb5 trigonal bipyramid. There are a spread of In–Sb bond distances ranging from 2.92–3.01 Å. In the fifth In3+ site, In3+ is bonded to four Sb+2.78- atoms to form InSb4 tetrahedra that share corners with three equivalent KSb6 octahedra, a cornercorner with one KSb5 square pyramid, an edgeedge with one KSb5 square pyramid, and an edgeedge with one InSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of In–Sb bond distances ranging from 2.91–2.99 Å. There are nine inequivalent Sb+2.78- sites. In the first Sb+2.78- site, Sb+2.78- is bonded in a 10-coordinate geometry to eight K1+ and two In3+ atoms. In the second Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to six K1+, two In3+, and one Sb+2.78- atom. The Sb–Sb bond length is 2.90 Å. In the third Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to six K1+ and two In3+ atoms. In the fourth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to seven K1+ and two Sb+2.78- atoms. The Sb–Sb bond length is 2.90 Å. In the fifth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to seven K1+ and two In3+ atoms. In the sixth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to six K1+, two In3+, and one Sb+2.78- atom. In the seventh Sb+2.78- site, Sb+2.78- is bonded in a 8-coordinate geometry to five K1+ and three In3+ atoms. In the eighth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to six K1+ and three In3+ atoms. In the ninth Sb+2.78- site, Sb+2.78- is bonded in a 9-coordinate geometry to seven K1+ and two In3+ atoms.