Materials Data on K2In2P3Se10 by Materials Project

K2In2P3Se10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.98 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.49–3.82 Å. There are two inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded to six Se2- atoms to form corner-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.66–3.03 Å. In the second In+1.50+ site, In+1.50+ is bonded to four Se2- atoms to form distorted corner-sharing InSe4 tetrahedra. The corner-sharing octahedral tilt angles are 81°. There are a spread of In–Se bond distances ranging from 2.54–2.71 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.19 Å) and two longer (2.21 Å) P–Se bond lengths. 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 2.16–2.26 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.20 Å) and two longer (2.23 Å) P–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent K1+, one In+1.50+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one In+1.50+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one In+1.50+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two In+1.50+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to one K1+, one In+1.50+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one In+1.50+, and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one In+1.50+, and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one In+1.50+, and one P5+ atom. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one In+1.50+, and one P5+ atom.