DOI: 10.17188/1276293
title: Materials Data on TaH20C6N3Cl4 by Materials Project

description: TaC4H12(NCl2)2(CH3)2NH2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dimethylazanium molecules and four TaC4H12(NCl2)2 clusters. In each TaC4H12(NCl2)2 cluster, Ta5+ is bonded to two N3- and four Cl1- atoms to form TaN2Cl4 octahedra that share corners with four CH3N tetrahedra. There is one shorter (1.98 Å) and one longer (2.00 Å) Ta–N bond length. There are a spread of Ta–Cl bond distances ranging from 2.42–2.55 Å. There are four inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one TaN2Cl4 octahedra and a cornercorner with one CH3N tetrahedra. The corner-sharing octahedral tilt angles are 56°. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one TaN2Cl4 octahedra and a cornercorner with one CH3N tetrahedra. The corner-sharing octahedral tilt angles are 54°. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one TaN2Cl4 octahedra and a cornercorner with one CH3N tetrahedra. The corner-sharing octahedral tilt angles are 54°. The C–N bond length is 1.46 Å. There are a spread of C–H bond distances ranging from 1.09–1.11 Å. In the fourth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one TaN2Cl4 octahedra and a cornercorner with one CH3N tetrahedra. The corner-sharing octahedral tilt angles are 57°. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Ta5+ and two C2- atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Ta5+ and two C2- atoms. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are four 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. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.