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Title: Materials Data on KXeO3F by Materials Project

Abstract

XeKO3F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Xe is bonded to three O and two equivalent F atoms to form distorted corner-sharing XeO3F2 square pyramids. There is two shorter (1.89 Å) and one longer (1.91 Å) Xe–O bond length. There are one shorter (2.39 Å) and one longer (2.54 Å) Xe–F bond lengths. K is bonded in a 6-coordinate geometry to six O and two equivalent F atoms. There are a spread of K–O bond distances ranging from 2.80–3.27 Å. There are one shorter (2.75 Å) and one longer (2.83 Å) K–F bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Xe and two equivalent K atoms. In the second O site, O is bonded in a 1-coordinate geometry to one Xe and one K atom. In the third O site, O is bonded in a 1-coordinate geometry to one Xe and three equivalent K atoms. F is bonded in a distorted rectangular see-saw-like geometry to two equivalent Xe and two equivalent K atoms.

Publication Date:
Other Number(s):
mp-554762
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; KXeO3F; F-K-O-Xe
OSTI Identifier:
1268087
DOI:
10.17188/1268087

Citation Formats

The Materials Project. Materials Data on KXeO3F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268087.
The Materials Project. Materials Data on KXeO3F by Materials Project. United States. doi:10.17188/1268087.
The Materials Project. 2020. "Materials Data on KXeO3F by Materials Project". United States. doi:10.17188/1268087. https://www.osti.gov/servlets/purl/1268087. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1268087,
title = {Materials Data on KXeO3F by Materials Project},
author = {The Materials Project},
abstractNote = {XeKO3F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Xe is bonded to three O and two equivalent F atoms to form distorted corner-sharing XeO3F2 square pyramids. There is two shorter (1.89 Å) and one longer (1.91 Å) Xe–O bond length. There are one shorter (2.39 Å) and one longer (2.54 Å) Xe–F bond lengths. K is bonded in a 6-coordinate geometry to six O and two equivalent F atoms. There are a spread of K–O bond distances ranging from 2.80–3.27 Å. There are one shorter (2.75 Å) and one longer (2.83 Å) K–F bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Xe and two equivalent K atoms. In the second O site, O is bonded in a 1-coordinate geometry to one Xe and one K atom. In the third O site, O is bonded in a 1-coordinate geometry to one Xe and three equivalent K atoms. F is bonded in a distorted rectangular see-saw-like geometry to two equivalent Xe and two equivalent K atoms.},
doi = {10.17188/1268087},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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