Materials Data on TiP2(S4Cl)2 by Materials Project

Abstract

TiP2(S4Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two TiP2(S4Cl)2 clusters. Ti4+ is bonded to four S+1.50- and two Cl1- atoms to form distorted TiS4Cl2 octahedra that share edges with two PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.51–2.59 Å. There are one shorter (2.24 Å) and one longer (2.25 Å) Ti–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.50- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra and an edgeedge with one TiS4Cl2 octahedra. There are a spread of P–S bond distances ranging from 1.99–2.14 Å. In the second P5+ site, P5+ is bonded to four S+1.50- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra and an edgeedge with one TiS4Cl2 octahedra. There are a spread of P–S bond distances ranging from 1.99–2.14 Å. There are eight inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to one P5+ and one S+1.50- atom. The S–S bond length is 2.06 Å. In the second S+1.50- site, S+1.50- is bonded in a distorted L-shaped geometry to one Ti4+ and one P5+ atom. In the third S+1.50- site, S+1.50- is bonded in a distorted L-shaped geometry to one Ti4+ and one P5+ atom. In the fourth S+1.50- site, S+1.50- is bonded in a water-like geometry to two P5+ atoms. In the fifth S+1.50- site, S+1.50- is bonded in a distorted L-shaped geometry to one Ti4+ and one P5+ atom. In the sixth S+1.50- site, S+1.50- is bonded in a distorted L-shaped geometry to one Ti4+ and one P5+ atom. In the seventh S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to one P5+ and one S+1.50- atom. The S–S bond length is 2.06 Å. In the eighth S+1.50- site, S+1.50- is bonded in a 2-coordinate geometry to two S+1.50- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.