DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on KC4(OF)2 by Materials Project

Abstract

KC2O2FCCF crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of four fluoromethane molecules; four methane molecules; and one KC2O2F sheet oriented in the (0, 1, 0) direction. In the KC2O2F sheet, K1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.69–2.94 Å. The K–F bond length is 2.86 Å. There are two inequivalent C+1.25+ sites. In the first C+1.25+ site, C+1.25+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.35 Å. In the second C+1.25+ site, C+1.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C+1.25+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C+1.25+ atom. F1- is bonded in a distorted single-bond geometry to one K1+ and one C+1.25+ atom.

Publication Date:
Other Number(s):
mp-1211820
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; KC4(OF)2; C-F-K-O
OSTI Identifier:
1745758
DOI:
https://doi.org/10.17188/1745758

Citation Formats

The Materials Project. Materials Data on KC4(OF)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745758.
The Materials Project. Materials Data on KC4(OF)2 by Materials Project. United States. doi:https://doi.org/10.17188/1745758
The Materials Project. 2020. "Materials Data on KC4(OF)2 by Materials Project". United States. doi:https://doi.org/10.17188/1745758. https://www.osti.gov/servlets/purl/1745758. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1745758,
title = {Materials Data on KC4(OF)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KC2O2FCCF crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of four fluoromethane molecules; four methane molecules; and one KC2O2F sheet oriented in the (0, 1, 0) direction. In the KC2O2F sheet, K1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.69–2.94 Å. The K–F bond length is 2.86 Å. There are two inequivalent C+1.25+ sites. In the first C+1.25+ site, C+1.25+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.35 Å. In the second C+1.25+ site, C+1.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C+1.25+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C+1.25+ atom. F1- is bonded in a distorted single-bond geometry to one K1+ and one C+1.25+ atom.},
doi = {10.17188/1745758},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}