U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on P3SN4Cl5O by Materials Project
Abstract
P3N4SOCl5 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four P3N4SOCl5 clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N+1.50- 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. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to three N+1.50- and one Cl1- atom to form corner-sharing PN3Cl tetrahedra. There is two shorter (1.60 Å) and one longer (1.68 Å) P–N bond length. The P–Cl bond length is 2.01 Å. There are three inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second N+1.50- site, N+1.50- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N+1.50- site, N+1.50- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.53 Å. S2- is bonded in a bent 120 degrees geometrymore »
- Publication Date:
- Other Number(s):
- mp-624218
- 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-O-P-S; crystal structure; P3SN4Cl5O
- OSTI Identifier:
- 1278245
- DOI:
- https://doi.org/10.17188/1278245
Citation Formats
Materials Data on P3SN4Cl5O by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1278245.
Materials Data on P3SN4Cl5O by Materials Project. United States. doi:https://doi.org/10.17188/1278245
2020.
"Materials Data on P3SN4Cl5O by Materials Project". United States. doi:https://doi.org/10.17188/1278245. https://www.osti.gov/servlets/purl/1278245. Pub date:Wed Apr 29 20:00:00 EDT 2020
@article{osti_1278245,
title = {Materials Data on P3SN4Cl5O by Materials Project},
abstractNote = {P3N4SOCl5 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four P3N4SOCl5 clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N+1.50- 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. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to three N+1.50- and one Cl1- atom to form corner-sharing PN3Cl tetrahedra. There is two shorter (1.60 Å) and one longer (1.68 Å) P–N bond length. The P–Cl bond length is 2.01 Å. There are three inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second N+1.50- site, N+1.50- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N+1.50- site, N+1.50- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.53 Å. S2- is bonded in a bent 120 degrees geometry to one N+1.50- and one O2- atom. The S–O bond length is 1.46 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are three 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.},
doi = {10.17188/1278245},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}