Materials Data on NaAl(PS3)2 by Materials Project

Abstract

NaAl(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 AlS6 octahedra and edges with two equivalent AlS6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Na–S bond distances ranging from 2.94–2.96 Å. Al3+ is bonded to six S2- atoms to form AlS6 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 Al–S bond distances ranging from 2.41–2.48 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.03 Å) and one longer (2.06 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 Al3+, and one P4+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Na1+, one Al3+, and one P4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P4+ atom.