U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on PS2N3Cl2(OF)2 by Materials Project
Abstract
PCl2N3S2(OF)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four phosphonous dichloride molecules and four N3S2(OF)2 clusters. In each N3S2(OF)2 cluster, there are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.54 Å. In the second N+2.33+ site, N+2.33+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.54 Å. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two N+2.33+, one O2-, and one F1- atom to form corner-sharing SN2OF tetrahedra. The S–O bond length is 1.42 Å. The S–F bond length is 1.61 Å. In the second S2- site, S2- is bonded to two N+2.33+, one O2-, and one F1- atom to form corner-sharing SN2OF tetrahedra. The S–O bond length is 1.42 Å. The S–F bond length is 1.61 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-558888
- 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; PS2N3Cl2(OF)2; Cl-F-N-O-P-S
- OSTI Identifier:
- 1270543
- DOI:
- https://doi.org/10.17188/1270543
Citation Formats
The Materials Project. Materials Data on PS2N3Cl2(OF)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270543.
The Materials Project. Materials Data on PS2N3Cl2(OF)2 by Materials Project. United States. doi:https://doi.org/10.17188/1270543
The Materials Project. 2020.
"Materials Data on PS2N3Cl2(OF)2 by Materials Project". United States. doi:https://doi.org/10.17188/1270543. https://www.osti.gov/servlets/purl/1270543. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1270543,
title = {Materials Data on PS2N3Cl2(OF)2 by Materials Project},
author = {The Materials Project},
abstractNote = {PCl2N3S2(OF)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four phosphonous dichloride molecules and four N3S2(OF)2 clusters. In each N3S2(OF)2 cluster, there are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.54 Å. In the second N+2.33+ site, N+2.33+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.54 Å. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two N+2.33+, one O2-, and one F1- atom to form corner-sharing SN2OF tetrahedra. The S–O bond length is 1.42 Å. The S–F bond length is 1.61 Å. In the second S2- site, S2- is bonded to two N+2.33+, one O2-, and one F1- atom to form corner-sharing SN2OF tetrahedra. The S–O bond length is 1.42 Å. The S–F bond length is 1.61 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom.},
doi = {10.17188/1270543},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}