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Title: Materials Data on P6N7Cl9 by Materials Project

Abstract

P6N7Cl9 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight P6N7Cl9 clusters. there are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.59 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.03 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to three N3- and one Cl1- atom to form corner-sharing PN3Cl tetrahedra. There is two shorter (1.58 Å) and one longer (1.74 Å) P–N bond length. The P–Cl bond length is 2.04 Å. In the third P5+ site, P5+ is bonded to three N3- and one Cl1- atom to form corner-sharing PN3Cl tetrahedra. There is two shorter (1.58 Å) and one longer (1.74 Å) P–N bond length. The P–Cl bond length is 2.04 Å. In the fourth P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.59 Å) P–N bond length. There are one shorter (2.00 Å) and one longer (2.03 Å) P–Clmore » bond lengths. In the fifth P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.59 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. In the sixth P5+ site, P5+ is bonded to three N3- and one Cl1- atom to form corner-sharing PN3Cl tetrahedra. There are a spread of P–N bond distances ranging from 1.57–1.74 Å. The P–Cl bond length is 2.04 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three P5+ atoms. In the seventh N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. 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 P5+ 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 P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ 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

Publication Date:
Other Number(s):
mp-650015
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; P6N7Cl9; Cl-N-P
OSTI Identifier:
1280941
DOI:
https://doi.org/10.17188/1280941

Citation Formats

The Materials Project. Materials Data on P6N7Cl9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280941.
The Materials Project. Materials Data on P6N7Cl9 by Materials Project. United States. doi:https://doi.org/10.17188/1280941
The Materials Project. 2020. "Materials Data on P6N7Cl9 by Materials Project". United States. doi:https://doi.org/10.17188/1280941. https://www.osti.gov/servlets/purl/1280941. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1280941,
title = {Materials Data on P6N7Cl9 by Materials Project},
author = {The Materials Project},
abstractNote = {P6N7Cl9 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight P6N7Cl9 clusters. there are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.59 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.03 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to three N3- and one Cl1- atom to form corner-sharing PN3Cl tetrahedra. There is two shorter (1.58 Å) and one longer (1.74 Å) P–N bond length. The P–Cl bond length is 2.04 Å. In the third P5+ site, P5+ is bonded to three N3- and one Cl1- atom to form corner-sharing PN3Cl tetrahedra. There is two shorter (1.58 Å) and one longer (1.74 Å) P–N bond length. The P–Cl bond length is 2.04 Å. In the fourth P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.59 Å) P–N bond length. There are one shorter (2.00 Å) and one longer (2.03 Å) P–Cl bond lengths. In the fifth P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.59 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. In the sixth P5+ site, P5+ is bonded to three N3- and one Cl1- atom to form corner-sharing PN3Cl tetrahedra. There are a spread of P–N bond distances ranging from 1.57–1.74 Å. The P–Cl bond length is 2.04 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three P5+ atoms. In the seventh N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. 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 P5+ 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 P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ 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 = {10.17188/1280941},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}