Materials Data on SiP3H29C10BrN by Materials Project
SiC5PNH15C5P2H14Br crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four bis(dimethylphosphino)methane molecules, four hydrobromic acid molecules, and four SiC5PNH15 clusters. In each SiC5PNH15 cluster, Si4+ is bonded in a tetrahedral geometry to three C4- and one N3- atom. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–N bond length is 1.71 Å. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to one P5+ and three H+0.86+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4+ and three H+0.86+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Si4+ and three H+0.86+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one P5+ and three H+0.86+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one Si4+ and three H+0.86+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. P5+ is bonded in a trigonal non-coplanar geometry to two C4- and one N3- atom. The P–N bond length is 1.54 Å. N3- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. There are fifteen inequivalent H+0.86+ sites. In the first H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the eighth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the ninth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the tenth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H+0.86+ site, H+0.86+ is bonded in a single-bond geometry to one C4- atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1200249
- Report Number(s):
- mp-24830
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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