Materials Data on RbPS3 by Materials Project

Abstract

RbPS3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to ten S2- atoms. There are six shorter (3.65 Å) and four longer (3.83 Å) Rb–S bond lengths. P5+ is bonded to four S2- atoms to form edge-sharing PS4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.16 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Rb1+ and two equivalent P5+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one P5+ atom.