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Title: Materials Data on PCl2OF by Materials Project

Abstract

POCl2F is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four phosphoryl fluorodichloride molecules. P5+ is bonded in a distorted tetrahedral geometry to one O2-, two Cl1-, and one F1- atom. The P–O bond length is 1.47 Å. There is one shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. The P–F bond length is 1.57 Å. O2- is bonded in a single-bond geometry to one P5+ atom. There are two 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. F1- is bonded in a single-bond geometry to one P5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-557522
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; PCl2OF; Cl-F-O-P
OSTI Identifier:
1269880
DOI:
https://doi.org/10.17188/1269880

Citation Formats

The Materials Project. Materials Data on PCl2OF by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269880.
The Materials Project. Materials Data on PCl2OF by Materials Project. United States. doi:https://doi.org/10.17188/1269880
The Materials Project. 2020. "Materials Data on PCl2OF by Materials Project". United States. doi:https://doi.org/10.17188/1269880. https://www.osti.gov/servlets/purl/1269880. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269880,
title = {Materials Data on PCl2OF by Materials Project},
author = {The Materials Project},
abstractNote = {POCl2F is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four phosphoryl fluorodichloride molecules. P5+ is bonded in a distorted tetrahedral geometry to one O2-, two Cl1-, and one F1- atom. The P–O bond length is 1.47 Å. There is one shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. The P–F bond length is 1.57 Å. O2- is bonded in a single-bond geometry to one P5+ atom. There are two 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. F1- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1269880},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}