U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on PNCl2 by Materials Project
Abstract
PNCl2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four 2,2,4,4,6,6,8,8,10,10-decachloro-1,3,5,7,9,2,4,6,8,10-pentazapentaphosphecane-2,4,6,8,10-pentaium molecules. there are five 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 (1.56 Å) and one longer (1.58 Å) P–N bond length. Both P–Cl bond lengths are 2.03 Å. 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 (1.56 Å) and one longer (1.57 Å) P–N bond length. There are one shorter (2.02 Å) and one longer (2.03 Å) P–Cl bond lengths. 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 1.57 Å. There are one shorter (2.01 Å) and one longer (2.03 Å) P–Cl bond lengths. 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 (1.56 Å) and one longer (1.58 Å) P–N bond length. There are one shorter (2.02 Å) and one longer (2.03 Å) P–Clmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-652364
- 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; PNCl2; Cl-N-P
- OSTI Identifier:
- 1281158
- DOI:
- https://doi.org/10.17188/1281158
Citation Formats
The Materials Project. Materials Data on PNCl2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1281158.
The Materials Project. Materials Data on PNCl2 by Materials Project. United States. doi:https://doi.org/10.17188/1281158
The Materials Project. 2020.
"Materials Data on PNCl2 by Materials Project". United States. doi:https://doi.org/10.17188/1281158. https://www.osti.gov/servlets/purl/1281158. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1281158,
title = {Materials Data on PNCl2 by Materials Project},
author = {The Materials Project},
abstractNote = {PNCl2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four 2,2,4,4,6,6,8,8,10,10-decachloro-1,3,5,7,9,2,4,6,8,10-pentazapentaphosphecane-2,4,6,8,10-pentaium molecules. there are five 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 (1.56 Å) and one longer (1.58 Å) P–N bond length. Both P–Cl bond lengths are 2.03 Å. 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 (1.56 Å) and one longer (1.57 Å) P–N bond length. There are one shorter (2.02 Å) and one longer (2.03 Å) P–Cl bond lengths. 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 1.57 Å. There are one shorter (2.01 Å) and one longer (2.03 Å) P–Cl bond lengths. 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 (1.56 Å) and one longer (1.58 Å) P–N bond length. There are one shorter (2.02 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 (1.56 Å) and one longer (1.57 Å) P–N bond length. There are one shorter (2.02 Å) and one longer (2.03 Å) P–Cl bond lengths. There are five 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 distorted bent 120 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are ten 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. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1281158},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}