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Title: Materials Data on PCN2Cl3 by Materials Project

Abstract

CPN2Cl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CPN2Cl3 clusters. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.30 Å) and one longer (1.32 Å) C–N bond length. The C–Cl bond length is 1.77 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.31 Å) and one longer (1.32 Å) C–N bond length. The C–Cl bond length is 1.77 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.31 Å) and one longer (1.32 Å) C–N bond length. The C–Cl bond length is 1.77 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to two N3- and two Cl1- atoms. There is one shorter (1.59 Å) and one longer (1.62 Å) P–N bond length. Both P–Cl bond lengths are 2.01 Å. In the second P5+ site, P5+ ismore » bonded in a tetrahedral geometry to two N3- and two Cl1- atoms. There is one shorter (1.59 Å) and one longer (1.61 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to two N3- and two Cl1- atoms. There is one shorter (1.59 Å) and one longer (1.62 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one C4+ and one P5+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one C4+ and one P5+ atom. In the fifth N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-650336
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; PCN2Cl3; C-Cl-N-P
OSTI Identifier:
1280962
DOI:
https://doi.org/10.17188/1280962

Citation Formats

The Materials Project. Materials Data on PCN2Cl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280962.
The Materials Project. Materials Data on PCN2Cl3 by Materials Project. United States. doi:https://doi.org/10.17188/1280962
The Materials Project. 2020. "Materials Data on PCN2Cl3 by Materials Project". United States. doi:https://doi.org/10.17188/1280962. https://www.osti.gov/servlets/purl/1280962. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1280962,
title = {Materials Data on PCN2Cl3 by Materials Project},
author = {The Materials Project},
abstractNote = {CPN2Cl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CPN2Cl3 clusters. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.30 Å) and one longer (1.32 Å) C–N bond length. The C–Cl bond length is 1.77 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.31 Å) and one longer (1.32 Å) C–N bond length. The C–Cl bond length is 1.77 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.31 Å) and one longer (1.32 Å) C–N bond length. The C–Cl bond length is 1.77 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to two N3- and two Cl1- atoms. There is one shorter (1.59 Å) and one longer (1.62 Å) P–N bond length. Both P–Cl bond lengths are 2.01 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to two N3- and two Cl1- atoms. There is one shorter (1.59 Å) and one longer (1.61 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to two N3- and two Cl1- atoms. There is one shorter (1.59 Å) and one longer (1.62 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one C4+ and one P5+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one C4+ and one P5+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one C4+ and one P5+ atom. In the fifth N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1280962},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}