Materials Data on K2InP2S7 by Materials Project

Abstract

K2InP2S7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.34–3.74 Å. In2+ is bonded to six S2- atoms to form InS6 octahedra that share an edgeedge with one InS6 octahedra and edges with two equivalent PS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.59–2.80 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (1.99 Å) and two longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent InS6 octahedra. There are a spread of P–S bond distances ranging from 2.01–2.11 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent In2+, and one P5+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one In2+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one In2+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent K1+ and one P5+ atom.