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Title: Materials Data on KCuCO3F by Materials Project

Abstract

KCuCO3F crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.77–2.80 Å. There are a spread of K–F bond distances ranging from 2.85–3.19 Å. Cu2+ is bonded in a 5-coordinate geometry to three O2- and two equivalent F1- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.43 Å. Both Cu–F bond lengths are 2.03 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Cu2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu2+, and one C4+ atom. F1- is bonded in a 2-coordinate geometry to three equivalent K1+ and two equivalent Cu2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-555901
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; KCuCO3F; C-Cu-F-K-O
OSTI Identifier:
1269050
DOI:
https://doi.org/10.17188/1269050

Citation Formats

The Materials Project. Materials Data on KCuCO3F by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1269050.
The Materials Project. Materials Data on KCuCO3F by Materials Project. United States. doi:https://doi.org/10.17188/1269050
The Materials Project. 2017. "Materials Data on KCuCO3F by Materials Project". United States. doi:https://doi.org/10.17188/1269050. https://www.osti.gov/servlets/purl/1269050. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1269050,
title = {Materials Data on KCuCO3F by Materials Project},
author = {The Materials Project},
abstractNote = {KCuCO3F crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.77–2.80 Å. There are a spread of K–F bond distances ranging from 2.85–3.19 Å. Cu2+ is bonded in a 5-coordinate geometry to three O2- and two equivalent F1- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.43 Å. Both Cu–F bond lengths are 2.03 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Cu2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu2+, and one C4+ atom. F1- is bonded in a 2-coordinate geometry to three equivalent K1+ and two equivalent Cu2+ atoms.},
doi = {10.17188/1269050},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}