Materials Data on TaPS6 by Materials Project

Abstract

TaPS6 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of two TaPS6 frameworks. Ta3+ is bonded in a 8-coordinate geometry to eight S+1.33- atoms. There are a spread of Ta–S bond distances ranging from 2.48–2.60 Å. P5+ is bonded in a tetrahedral geometry to four S+1.33- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are three inequivalent S+1.33- sites. In the first S+1.33- site, S+1.33- is bonded in a 3-coordinate geometry to two equivalent Ta3+ and one S+1.33- atom. The S–S bond length is 2.04 Å. In the second S+1.33- site, S+1.33- is bonded in an L-shaped geometry to one Ta3+ and one P5+ atom. In the third S+1.33- site, S+1.33- is bonded in an L-shaped geometry to one Ta3+ and one P5+ atom.