Materials Data on TaP4(SCl)5 by Materials Project

Abstract

TaP4(SCl)5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two TaP4(SCl)5 clusters. Ta3+ is bonded in a distorted octahedral geometry to one S2- and five Cl1- atoms. The Ta–S bond length is 2.73 Å. There are a spread of Ta–Cl bond distances ranging from 2.29–2.37 Å. There are four inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.99–2.11 Å. In the second P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.13–2.16 Å. In the third P3+ site, P3+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.06 Å. In the fourth P3+ site, P3+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.13 Å) and one longer (2.17 Å) P–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Ta3+ and one P3+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to two P3+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta3+ atom.