Materials Data on K2In12Se19 by Materials Project

Abstract

K2In12Se19 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (3.51 Å) and three longer (3.60 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to six Se2- atoms. There are three shorter (3.36 Å) and three longer (3.77 Å) K–Se bond lengths. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.75 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.58–2.74 Å. In the third In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.56–2.70 Å. In the fourth In3+ site, In3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.62–2.69 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal planar geometry to one K1+ and two In3+ atoms. In the second Se2- site, Se2- is bonded to one K1+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SeKIn3 trigonal pyramids. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent In3+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+ and two equivalent In3+ atoms.