Materials Data on TcP2H18(C3Br)2 by Materials Project
TcP2H18(C3Br)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four TcP2H18(C3Br)2 clusters. there are two inequivalent Tc3- sites. In the first Tc3- site, Tc3- is bonded in a 5-coordinate geometry to one Tc3-, two equivalent P5+, and two equivalent Br1- atoms. The Tc–Tc bond length is 2.19 Å. Both Tc–P bond lengths are 2.46 Å. Both Tc–Br bond lengths are 2.56 Å. In the second Tc3- site, Tc3- is bonded in a 5-coordinate geometry to one Tc3-, two equivalent P5+, and two equivalent Br1- atoms. Both Tc–P bond lengths are 2.46 Å. Both Tc–Br bond lengths are 2.56 Å. There are five inequivalent C+3.83- sites. In the first C+3.83- site, C+3.83- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.83 Å. All C–H bond lengths are 1.10 Å. In the second C+3.83- site, C+3.83- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.82 Å. All C–H bond lengths are 1.10 Å. In the third C+3.83- site, C+3.83- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.83 Å. All C–H bond lengths are 1.10 Å. In the fourth C+3.83- site, C+3.83- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.82 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fifth C+3.83- site, C+3.83- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.82 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one Tc3- and three C+3.83- atoms to form distorted corner-sharing PTcC3 tetrahedra. In the second P5+ site, P5+ is bonded to one Tc3- and three C+3.83- atoms to form distorted corner-sharing PTcC3 tetrahedra. The P–C bond length is 1.83 Å. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.83- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.83- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.83- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.83- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.83- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.83- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.83- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.83- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.83- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.83- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.83- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.83- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.83- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.83- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.83- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.83- atom. The H–C bond length is 1.10 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.83- atom. The H–C bond length is 1.10 Å. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.83- atom. The H–C bond length is 1.10 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Tc3- atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Tc3- atom.