Materials Data on K5In3P6Se19 by Materials Project

Abstract

K5In3P6Se19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.74 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.92 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.77 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.35–3.56 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.98 Å. There are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded to six Se2- atoms to form corner-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.74–2.93 Å. In the second In1+ site, In1+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of In–Se bond distances ranging from 2.59–2.70 Å. In the third In1+ site, In1+ is bonded to five Se2- atoms to form corner-sharing InSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of In–Se bond distances ranging from 2.66–3.04 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.26 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.26 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.16 Å) and two longer (2.26 Å) P–Se bond lengths. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.17 Å) and one longer (2.24 Å) P–Se bond lengths. In the fifth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.27 Å. In the sixth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.24 Å. There are nineteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+ and three In1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one In1+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one In1+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one In1+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one In1+, and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one In1+, and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one In1+, and one P5+ atom. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the eleventh Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one In1+, and one P5+ atom. In the twelfth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the thirteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one In1+, and one P5+ atom. In the fifteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to two K1+ and one P5+ atom. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one In1+, and one P5+ atom. In the seventeenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+, one In1+, and one P5+ atom. In the eighteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one In1+, and one P5+ atom. In the nineteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one In1+, and one P5+ atom.