Materials Data on Ta2H15N6Cl7 by Materials Project
Ta2H3(NCl2)3NH4N2H8Cl crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four ammonium molecules; four N2H8Cl clusters; and two Ta2H3(NCl2)3 ribbons oriented in the (0, 0, 1) direction. In each N2H8Cl cluster, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.03 Å) and one longer (1.08 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 1.99 Å. Cl1- is bonded in a bent 120 degrees geometry to two equivalent H1+ atoms. In each Ta2H3(NCl2)3 ribbon, there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four N3- and two equivalent Cl1- atoms to form corner-sharing TaN4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are two shorter (2.07 Å) and two longer (2.08 Å) Ta–N bond lengths. Both Ta–Cl bond lengths are 2.43 Å. In the second Ta5+ site, Ta5+ is bonded to two equivalent N3- and four Cl1- atoms to form distorted corner-sharing TaN2Cl4 octahedra. The corner-sharing octahedral tilt angles are 31°. Both Ta–N bond lengths are 1.95 Å. There are two shorter (2.45 Å) and two longer (2.52 Å) Ta–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Ta5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two Ta5+ and one H1+ atom. The N–H bond length is 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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.