Materials Data on Ta5N10Cl17 by Materials Project
Ta5N10Cl17 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two equivalent N+0.80- and four Cl1- atoms to form corner-sharing TaN2Cl4 octahedra. The corner-sharing octahedral tilt angles are 27°. Both Ta–N bond lengths are 2.11 Å. There are a spread of Ta–Cl bond distances ranging from 2.30–2.48 Å. In the second Ta5+ site, Ta5+ is bonded in a 5-coordinate geometry to four equivalent N+0.80- and one Cl1- atom. All Ta–N bond lengths are 2.08 Å. The Ta–Cl bond length is 2.37 Å. There are three inequivalent N+0.80- sites. In the first N+0.80- site, N+0.80- is bonded in a distorted T-shaped geometry to three Ta5+ atoms. In the second N+0.80- site, N+0.80- is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of N–Cl bond distances ranging from 3.23–3.34 Å. In the third N+0.80- site, N+0.80- is bonded in a distorted linear geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 3.64 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ and two equivalent N+0.80- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ and two equivalent N+0.80- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ta5+ and three N+0.80- atoms.