U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on P3N4Cl5 by Materials Project
Abstract
P3N4Cl5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two P3N4Cl5 clusters. there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N+2.50- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.59 Å) and one longer (1.60 Å) P–N bond length. Both P–Cl bond lengths are 2.02 Å. In the second P5+ site, P5+ is bonded to two N+2.50- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.60 Å. 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 to three N+2.50- and one Cl1- atom to form corner-sharing PN3Cl tetrahedra. There are a spread of P–N bond distances ranging from 1.60–1.69 Å. The P–Cl bond length is 2.02 Å. There are four inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N+2.50- site, N+2.50- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N+2.50- site, N+2.50- is bonded in a bent 120 degreesmore »
- Publication Date:
- Other Number(s):
- mp-1190930
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cl-N-P; P3N4Cl5; crystal structure
- OSTI Identifier:
- 1709552
- DOI:
- https://doi.org/10.17188/1709552
Citation Formats
Materials Data on P3N4Cl5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1709552.
Materials Data on P3N4Cl5 by Materials Project. United States. doi:https://doi.org/10.17188/1709552
2020.
"Materials Data on P3N4Cl5 by Materials Project". United States. doi:https://doi.org/10.17188/1709552. https://www.osti.gov/servlets/purl/1709552. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1709552,
title = {Materials Data on P3N4Cl5 by Materials Project},
abstractNote = {P3N4Cl5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two P3N4Cl5 clusters. there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N+2.50- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.59 Å) and one longer (1.60 Å) P–N bond length. Both P–Cl bond lengths are 2.02 Å. In the second P5+ site, P5+ is bonded to two N+2.50- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.60 Å. 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 to three N+2.50- and one Cl1- atom to form corner-sharing PN3Cl tetrahedra. There are a spread of P–N bond distances ranging from 1.60–1.69 Å. The P–Cl bond length is 2.02 Å. There are four inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N+2.50- site, N+2.50- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N+2.50- site, N+2.50- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth N+2.50- site, N+2.50- is bonded in a single-bond geometry to one P5+ atom. There are five 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.},
doi = {10.17188/1709552},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}