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Title: Materials Data on PH9C3Br3N by Materials Project

Abstract

C3PNH9Br3 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C3PNH9Br3 clusters. there are three inequivalent C+2.67- sites. In the first C+2.67- site, C+2.67- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the second C+2.67- site, C+2.67- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the third C+2.67- site, C+2.67- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded in a rectangular see-saw-like geometry to one N3- and three Br1- atoms. The P–N bond length is 2.40 Å. There are a spread of P–Br bond distances ranging from 2.26–2.47 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to three C+2.67- and one P5+ atom. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry tomore » one C+2.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom.« less

Publication Date:
Other Number(s):
mp-24283
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; PH9C3Br3N; Br-C-H-N-P
OSTI Identifier:
1200010
DOI:
https://doi.org/10.17188/1200010

Citation Formats

The Materials Project. Materials Data on PH9C3Br3N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200010.
The Materials Project. Materials Data on PH9C3Br3N by Materials Project. United States. doi:https://doi.org/10.17188/1200010
The Materials Project. 2020. "Materials Data on PH9C3Br3N by Materials Project". United States. doi:https://doi.org/10.17188/1200010. https://www.osti.gov/servlets/purl/1200010. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1200010,
title = {Materials Data on PH9C3Br3N by Materials Project},
author = {The Materials Project},
abstractNote = {C3PNH9Br3 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C3PNH9Br3 clusters. there are three inequivalent C+2.67- sites. In the first C+2.67- site, C+2.67- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the second C+2.67- site, C+2.67- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the third C+2.67- site, C+2.67- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded in a rectangular see-saw-like geometry to one N3- and three Br1- atoms. The P–N bond length is 2.40 Å. There are a spread of P–Br bond distances ranging from 2.26–2.47 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to three C+2.67- and one P5+ atom. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1200010},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}