Materials Data on NaCr(PS3)2 by Materials Project

Abstract

NaCr(PS3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent CrS6 octahedra and edges with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Na–S bond distances ranging from 2.93–2.97 Å. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent NaS6 octahedra and edges with two equivalent NaS6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Cr–S bond distances ranging from 2.42–2.45 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Cr3+, and one P4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P4+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to one Na1+, one Cr3+, and one P4+ atom.