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Title: Materials Data on Si3PH27C9BrN2 by Materials Project

Abstract

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 bondmore » 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.« less

Authors:
Publication Date:
Other Number(s):
mp-567146
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Si3PH27C9BrN2; Br-C-H-N-P-Si
OSTI Identifier:
1268563
DOI:
https://doi.org/10.17188/1268563

Citation Formats

The Materials Project. Materials Data on Si3PH27C9BrN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268563.
The Materials Project. Materials Data on Si3PH27C9BrN2 by Materials Project. United States. doi:https://doi.org/10.17188/1268563
The Materials Project. 2020. "Materials Data on Si3PH27C9BrN2 by Materials Project". United States. doi:https://doi.org/10.17188/1268563. https://www.osti.gov/servlets/purl/1268563. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1268563,
title = {Materials Data on Si3PH27C9BrN2 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1268563},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}