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Title: Materials Data on KCaCO3F by Materials Project

Abstract

KCaCO3F crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to six equivalent O2- and three equivalent F1- atoms. All K–O bond lengths are 2.81 Å. All K–F bond lengths are 2.98 Å. Ca2+ is bonded to six equivalent O2- and two equivalent F1- atoms to form corner-sharing CaO6F2 hexagonal bipyramids. All Ca–O bond lengths are 2.59 Å. Both Ca–F bond lengths are 2.25 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two equivalent Ca2+, and one C4+ atom. F1- is bonded to three equivalent K1+ and two equivalent Ca2+ atoms to form distorted corner-sharing FK3Ca2 trigonal bipyramids.

Publication Date:
Other Number(s):
mp-6867
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; KCaCO3F; C-Ca-F-K-O
OSTI Identifier:
1272731
DOI:
10.17188/1272731

Citation Formats

The Materials Project. Materials Data on KCaCO3F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272731.
The Materials Project. Materials Data on KCaCO3F by Materials Project. United States. doi:10.17188/1272731.
The Materials Project. 2020. "Materials Data on KCaCO3F by Materials Project". United States. doi:10.17188/1272731. https://www.osti.gov/servlets/purl/1272731. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1272731,
title = {Materials Data on KCaCO3F by Materials Project},
author = {The Materials Project},
abstractNote = {KCaCO3F crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to six equivalent O2- and three equivalent F1- atoms. All K–O bond lengths are 2.81 Å. All K–F bond lengths are 2.98 Å. Ca2+ is bonded to six equivalent O2- and two equivalent F1- atoms to form corner-sharing CaO6F2 hexagonal bipyramids. All Ca–O bond lengths are 2.59 Å. Both Ca–F bond lengths are 2.25 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two equivalent Ca2+, and one C4+ atom. F1- is bonded to three equivalent K1+ and two equivalent Ca2+ atoms to form distorted corner-sharing FK3Ca2 trigonal bipyramids.},
doi = {10.17188/1272731},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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