Materials Data on Rb6InP3S14 by Materials Project

Abstract

Rb6InP3S14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.71- atoms. There are a spread of Rb–S bond distances ranging from 3.58–4.04 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.71- atoms. There are a spread of Rb–S bond distances ranging from 3.27–3.98 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.71- atoms. There are a spread of Rb–S bond distances ranging from 3.43–3.69 Å. In3+ is bonded to six S+1.71- atoms to form InS6 octahedra that share corners with two equivalent PS4 tetrahedra and an edgeedge with one PS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.64–2.78 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.71- atoms to form PS4 tetrahedra that share an edgeedge with one InS6 octahedra. There are two shorter (2.03 Å) and two longer (2.09 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S+1.71- atoms to form PS4 tetrahedra that share a cornercorner with one InS6 octahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of P–S bond distances ranging from 2.01–2.15 Å. There are seven inequivalent S+1.71- sites. In the first S+1.71- site, S+1.71- is bonded in a 1-coordinate geometry to five Rb1+ and one P5+ atom. In the second S+1.71- site, S+1.71- is bonded in a 6-coordinate geometry to four Rb1+, one In3+, and one P5+ atom. In the third S+1.71- site, S+1.71- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one In3+, and one S+1.71- atom. The S–S bond length is 2.06 Å. In the fourth S+1.71- site, S+1.71- is bonded in a distorted single-bond geometry to three Rb1+, one P5+, and one S+1.71- atom. In the fifth S+1.71- site, S+1.71- is bonded in a 2-coordinate geometry to four Rb1+, one In3+, and one P5+ atom. In the sixth S+1.71- site, S+1.71- is bonded in a 5-coordinate geometry to four Rb1+ and one P5+ atom. In the seventh S+1.71- site, S+1.71- is bonded in a distorted single-bond geometry to five Rb1+ and one P5+ atom.