Materials Data on K4In9Si14 by Materials Project

Abstract

K4In9Si14 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Si+1.14- atoms. There are a spread of K–Si bond distances ranging from 3.62–3.66 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Si+1.14- atoms. There are six shorter (3.61 Å) and two longer (3.63 Å) K–Si bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Si+1.14- atoms. There are six shorter (3.62 Å) and two longer (3.63 Å) K–Si bond lengths. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to three Si+1.14- atoms. There are two shorter (3.64 Å) and one longer (3.72 Å) K–Si bond lengths. There are five inequivalent In+1.33+ sites. In the first In+1.33+ site, In+1.33+ is bonded in a tetrahedral geometry to four Si+1.14- atoms. All In–Si bond lengths are 2.67 Å. In the second In+1.33+ site, In+1.33+ is bonded in a trigonal non-coplanar geometry to three Si+1.14- atoms. There are two shorter (2.66 Å) and one longer (2.70 Å) In–Si bond lengths. In the third In+1.33+ site, In+1.33+ is bonded in a trigonal non-coplanar geometry to three Si+1.14- atoms. There are a spread of In–Si bond distances ranging from 2.66–2.69 Å. In the fourth In+1.33+ site, In+1.33+ is bonded in a trigonal non-coplanar geometry to three Si+1.14- atoms. There are two shorter (2.67 Å) and one longer (2.69 Å) In–Si bond lengths. In the fifth In+1.33+ site, In+1.33+ is bonded in a trigonal non-coplanar geometry to three Si+1.14- atoms. There are a spread of In–Si bond distances ranging from 2.65–2.72 Å. There are ten inequivalent Si+1.14- sites. In the first Si+1.14- site, Si+1.14- is bonded in a tetrahedral geometry to four Si+1.14- atoms. All Si–Si bond lengths are 2.46 Å. In the second Si+1.14- site, Si+1.14- is bonded in a tetrahedral geometry to four Si+1.14- atoms. All Si–Si bond lengths are 2.47 Å. In the third Si+1.14- site, Si+1.14- is bonded in a 6-coordinate geometry to two K1+, two In+1.33+, and two Si+1.14- atoms. The Si–Si bond length is 2.42 Å. In the fourth Si+1.14- site, Si+1.14- is bonded in a 7-coordinate geometry to three K1+, three In+1.33+, and one Si+1.14- atom. The Si–Si bond length is 2.40 Å. In the fifth Si+1.14- site, Si+1.14- is bonded in a 6-coordinate geometry to two equivalent K1+, three In+1.33+, and one Si+1.14- atom. The Si–Si bond length is 2.40 Å. In the sixth Si+1.14- site, Si+1.14- is bonded in a 6-coordinate geometry to two K1+, two In+1.33+, and two Si+1.14- atoms. The Si–Si bond length is 2.43 Å. In the seventh Si+1.14- site, Si+1.14- is bonded in a 6-coordinate geometry to two K1+, two In+1.33+, and two Si+1.14- atoms. In the eighth Si+1.14- site, Si+1.14- is bonded in a 6-coordinate geometry to three K1+, three In+1.33+, and one Si+1.14- atom. The Si–Si bond length is 2.41 Å. In the ninth Si+1.14- site, Si+1.14- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent In+1.33+, and two Si+1.14- atoms. In the tenth Si+1.14- site, Si+1.14- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent In+1.33+, and two Si+1.14- atoms.