DOI: 10.17188/1268563
title: Materials Data on Si3PH27C9BrN2 by Materials Project

description: Si3C9PN2H27Br is gamma plutonium structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Si3C9PN2H27Br clusters. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to three C+3.89- and one N3- atom. All Si–C bond lengths are 1.88 Å. The Si–N bond length is 1.82 Å. In the second Si4+ site, Si4+ is bonded to three C+3.89- and one N3- atom to form corner-sharing SiC3N tetrahedra. There is two shorter (1.88 Å) and one longer (1.89 Å) Si–C bond length. The Si–N bond length is 1.79 Å. In the third Si4+ site, Si4+ is bonded to three C+3.89- and one N3- atom to form corner-sharing SiC3N tetrahedra. There is two shorter (1.88 Å) and one longer (1.89 Å) Si–C bond length. The Si–N bond length is 1.79 Å. There are nine inequivalent C+3.89- sites. In the first C+3.89- site, C+3.89- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C+3.89- site, C+3.89- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C+3.89- site, C+3.89- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C+3.89- site, C+3.89- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C+3.89- site, C+3.89- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C+3.89- site, C+3.89- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C+3.89- site, C+3.89- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C+3.89- site, C+3.89- is bonded to one Si4+ and three H+0.93+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the ninth C+3.89- site, C+3.89- is bonded to one Si4+ and three H+0.93+ atoms to form distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. P5+ is bonded in a water-like geometry to one N3- and one Br1- atom. The P–N bond length is 1.70 Å. The P–Br bond length is 2.37 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Si4+, one P5+, and one N3- atom. The N–N bond length is 1.48 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two Si4+ and one N3- atom. There are twenty-six inequivalent H+0.93+ sites. In the first H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the second H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the third H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the fourth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the fifth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the sixth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the seventh H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the eighth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the ninth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the tenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the eleventh H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the twelfth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the thirteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the fourteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the fifteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the sixteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the seventeenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the eighteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the nineteenth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the twentieth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the twenty-first H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the twenty-second H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the twenty-third H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the twenty-fourth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the twenty-fifth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. In the twenty-sixth H+0.93+ site, H+0.93+ is bonded in a single-bond geometry to one C+3.89- atom. Br1- is bonded in a single-bond geometry to one P5+ atom.