Materials Data on TaP2NCl12 by Materials Project
TaCl6P2NCl6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four P2NCl6 clusters and four TaCl6 clusters. In each P2NCl6 cluster, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.57 Å. There is one shorter (1.97 Å) and two longer (1.98 Å) P–Cl bond length. N3- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. There are three 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 P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In each TaCl6 cluster, Ta5+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.37 Å) and four longer (2.38 Å) Ta–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ 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 single-bond geometry to one Ta5+ atom.