Materials Data on TaPNCl7 by Materials Project

Abstract

TaPNCl7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two TaPNCl7 clusters. Ta5+ is bonded to one N3- and five Cl1- atoms to form distorted TaNCl5 octahedra that share a cornercorner with one PNCl3 tetrahedra and an edgeedge with one TaNCl5 octahedra. The Ta–N bond length is 1.89 Å. There are a spread of Ta–Cl bond distances ranging from 2.32–2.74 Å. P5+ is bonded to one N3- and three Cl1- atoms to form PNCl3 tetrahedra that share a cornercorner with one TaNCl5 octahedra. The corner-sharing octahedral tilt angles are 25°. The P–N bond length is 1.55 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. N3- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.