DOI: 10.17188/1742292
title: Materials Data on BP4H36Rh(C9F5)4 by Materials Project

description: RhC12P4H36B(C3F2)4(CF)12 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twenty-four fluoromethane molecules, two B(C3F2)4 clusters, and two RhC12P4H36 clusters. In each B(C3F2)4 cluster, B is bonded in a tetrahedral geometry to four C atoms. There is three shorter (1.67 Å) and one longer (1.68 Å) B–C bond length. There are twelve inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to one B and two C atoms. There is one shorter (1.40 Å) and one longer (1.41 Å) C–C bond length. In the second C site, C is bonded in a single-bond geometry to one C and one F atom. The C–C bond length is 1.40 Å. The C–F bond length is 1.37 Å. In the third C site, C is bonded in a distorted trigonal planar geometry to one B and two C atoms. Both C–C bond lengths are 1.40 Å. In the fourth C site, C is bonded in a distorted single-bond geometry to one C and one F atom. The C–F bond length is 1.37 Å. In the fifth C site, C is bonded in a distorted trigonal planar geometry to one B and two C atoms. Both C–C bond lengths are 1.40 Å. In the sixth C site, C is bonded in a distorted single-bond geometry to one C and one F atom. The C–C bond length is 1.40 Å. The C–F bond length is 1.37 Å. In the seventh C site, C is bonded in a single-bond geometry to one C and one F atom. The C–F bond length is 1.36 Å. In the eighth C site, C is bonded in a distorted single-bond geometry to one C and one F atom. The C–F bond length is 1.36 Å. In the ninth C site, C is bonded in a distorted trigonal planar geometry to one B and two C atoms. In the tenth C site, C is bonded in a distorted single-bond geometry to one C and one F atom. The C–F bond length is 1.37 Å. In the eleventh C site, C is bonded in a single-bond geometry to one C and one F atom. The C–F bond length is 1.37 Å. In the twelfth C site, C is bonded in a single-bond geometry to one C and one F atom. The C–F bond length is 1.37 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one C atom. In the second F site, F is bonded in a single-bond geometry to one C atom. In the third F site, F is bonded in a single-bond geometry to one C atom. In the fourth F site, F is bonded in a single-bond geometry to one C atom. In the fifth F site, F is bonded in a single-bond geometry to one C atom. In the sixth F site, F is bonded in a single-bond geometry to one C atom. In the seventh F site, F is bonded in a single-bond geometry to one C atom. In each RhC12P4H36 cluster, Rh is bonded to four P atoms to form distorted RhP4 trigonal pyramids that share corners with twelve CPH3 tetrahedra. There are a spread of Rh–P bond distances ranging from 2.29–2.32 Å. There are twelve inequivalent C sites. In the first C site, C is bonded to one P and three H atoms to form distorted CPH3 tetrahedra that share corners with two CPH3 tetrahedra and a cornercorner with one RhP4 trigonal pyramid. The C–P bond length is 1.83 Å. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded to one P and three H atoms to form distorted CPH3 tetrahedra that share corners with two CPH3 tetrahedra and a cornercorner with one RhP4 trigonal pyramid. The C–P bond length is 1.83 Å. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded to one P and three H atoms to form distorted CPH3 tetrahedra that share corners with two CPH3 tetrahedra and a cornercorner with one RhP4 trigonal pyramid. The C–P bond length is 1.83 Å. All C–H bond lengths are 1.10 Å. In the fourth C site, C is bonded to one P and three H atoms to form distorted CPH3 tetrahedra that share corners with two CPH3 tetrahedra and a cornercorner with one RhP4 trigonal pyramid. The C–P bond length is 1.83 Å. All C–H bond lengths are 1.10 Å. In the fifth C site, C is bonded to one P and three H atoms to form distorted CPH3 tetrahedra that share corners with two CPH3 tetrahedra and a cornercorner with one RhP4 trigonal pyramid. The C–P bond length is 1.84 Å. All C–H bond lengths are 1.10 Å. In the sixth C site, C is bonded to one P and three H atoms to form distorted CPH3 tetrahedra that share corners with two CPH3 tetrahedra and a cornercorner with one RhP4 trigonal pyramid. The C–P bond length is 1.83 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the seventh C site, C is bonded to one P and three H atoms to form distorted CPH3 tetrahedra that share corners with two CPH3 tetrahedra and a cornercorner with one RhP4 trigonal pyramid. The C–P bond length is 1.84 Å. All C–H bond lengths are 1.10 Å. In the eighth C site, C is bonded to one P and three H atoms to form distorted CPH3 tetrahedra that share corners with two CPH3 tetrahedra and a cornercorner with one RhP4 trigonal pyramid. The C–P bond length is 1.83 Å. All C–H bond lengths are 1.10 Å. In the ninth C site, C is bonded to one P and three H atoms to form distorted CPH3 tetrahedra that share corners with two CPH3 tetrahedra and a cornercorner with one RhP4 trigonal pyramid. The C–P bond length is 1.84 Å. All C–H bond lengths are 1.10 Å. In the tenth C site, C is bonded to one P and three H atoms to form distorted CPH3 tetrahedra that share corners with two CPH3 tetrahedra and a cornercorner with one RhP4 trigonal pyramid. The C–P bond length is 1.83 Å. All C–H bond lengths are 1.10 Å. In the eleventh C site, C is bonded to one P and three H atoms to form distorted CPH3 tetrahedra that share corners with two CPH3 tetrahedra and a cornercorner with one RhP4 trigonal pyramid. The C–P bond length is 1.83 Å. All C–H bond lengths are 1.10 Å. In the twelfth C site, C is bonded to one P and three H atoms to form distorted CPH3 tetrahedra that share corners with two CPH3 tetrahedra and a cornercorner with one RhP4 trigonal pyramid. The C–P bond length is 1.84 Å. All C–H bond lengths are 1.10 Å. There are four inequivalent P sites. In the first P site, P is bonded to one Rh and three C atoms to form distorted corner-sharing PRhC3 tetrahedra. In the second P site, P is bonded to one Rh and three C atoms to form distorted corner-sharing PRhC3 tetrahedra. In the third P site, P is bonded to one Rh and three C atoms to form distorted corner-sharing PRhC3 tetrahedra. In the fourth P site, P is bonded to one Rh and three C atoms to form distorted corner-sharing PRhC3 tetrahedra. There are thirty-six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. In the seventh H site, H is bonded in a single-bond geometry to one C atom. In the eighth H site, H is bonded in a single-bond geometry to one C atom. In the ninth H site, H is bonded in a single-bond geometry to one C atom. In the tenth H site, H is bonded in a single-bond geometry to one C atom. In the eleventh H site, H is bonded in a single-bond geometry to one C atom. In the twelfth H site, H is bonded in a single-bond geometry to one C atom. In the thirteenth H site, H is bonded in a single-bond geometry to one C atom. In the fourteenth H site, H is bonded in a single-bond geometry to one C atom. In the fifteenth H site, H is bonded in a single-bond geometry to one C atom. In the sixteenth H site, H is bonded in a single-bond geometry to one C atom. In the seventeenth H site, H is bonded in a single-bond geometry to one C atom. In the eighteenth H site, H is bonded in a single-bond geometry to one C atom. In the nineteenth H site, H is bonded in a single-bond geometry to one C atom. In the twentieth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-first H site, H is bonded in a single-bond geometry to one C atom. In the twenty-second H site, H is bonded in a single-bond geometry to one C atom. In the twenty-third H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-seventh H site, H is bonded in a single-bond geometry to one C atom. In the twenty-eighth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-ninth H site, H is bonded in a single-bond geometry to one C atom. In the thirtieth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-first H site, H is bonded in a single-bond geometry to one C atom. In the thirty-second H site, H is bonded in a single-bond geometry to one C atom. In the thirty-third H site, H is bonded in a single-bond geometry to one C atom. In the thirty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-sixth H site, H is bonded in a single-bond geometry to one C atom.