Materials Data on TcP4H36(C6Br)2 by Materials Project

Abstract

TcP4H36(C6Br)2 is Copper structured and crystallizes in the tetragonal I-42m space group. The structure is zero-dimensional and consists of two TcP4H36(C6Br)2 clusters. Tc3- is bonded to four equivalent P5+ and two equivalent Br1- atoms to form TcP4Br2 octahedra that share corners with twelve CPH3 tetrahedra. All Tc–P bond lengths are 2.44 Å. Both Tc–Br bond lengths are 2.61 Å. There are two inequivalent C+3.92- sites. In the first C+3.92- site, C+3.92- is bonded to one P5+ and three H+0.89+ atoms to form distorted CPH3 tetrahedra that share a cornercorner with one TcP4Br2 octahedra and corners with two equivalent CPH3 tetrahedra. The corner-sharing octahedral tilt angles are 57°. The C–P bond length is 1.84 Å. All C–H bond lengths are 1.10 Å. In the second C+3.92- site, C+3.92- is bonded to one P5+ and three H+0.89+ atoms to form distorted CPH3 tetrahedra that share a cornercorner with one TcP4Br2 octahedra and corners with two CPH3 tetrahedra. The corner-sharing octahedral tilt angles are 62°. The C–P bond length is 1.85 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded in a 4-coordinate geometry to one Tc3- and three C+3.92- atoms. There are five inequivalent H+0.89+ sites. In the first H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C+3.92- atom. In the second H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C+3.92- atom. In the third H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C+3.92- atom. In the fourth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C+3.92- atom. In the fifth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C+3.92- atom. Br1- is bonded in a single-bond geometry to one Tc3- atom.