U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on P3CN4Cl7 by Materials Project
Abstract
CP3N4Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CP3N4Cl7 clusters. 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 to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.60 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 two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.62 Å) P–N bond length. Both P–Cl bond lengths are 2.01 Å. In the third P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.58 Å. Both P–Cl bond lengths are 2.03 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bentmore »
- Authors:
- Publication Date:
- 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)
- Contributing Org.:
- MIT; UC Berkeley; Duke; U Louvain
- OSTI Identifier:
- 1279770
- Report Number(s):
- mp-638206
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Resource Type:
- Data
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; P3CN4Cl7; C-Cl-N-P
Citation Formats
The Materials Project. Materials Data on P3CN4Cl7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1279770.
The Materials Project. Materials Data on P3CN4Cl7 by Materials Project. United States. https://doi.org/10.17188/1279770
The Materials Project. 2020.
"Materials Data on P3CN4Cl7 by Materials Project". United States. https://doi.org/10.17188/1279770. https://www.osti.gov/servlets/purl/1279770.
@article{osti_1279770,
title = {Materials Data on P3CN4Cl7 by Materials Project},
author = {The Materials Project},
abstractNote = {CP3N4Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CP3N4Cl7 clusters. 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 to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.60 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 two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.62 Å) P–N bond length. Both P–Cl bond lengths are 2.01 Å. In the third P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.58 Å. Both P–Cl bond lengths are 2.03 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. 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 120 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one C4+ and one P5+ atom. There are seven 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 C4+ 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.},
doi = {10.17188/1279770},
url = {https://www.osti.gov/biblio/1279770},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}