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

Abstract

KI(OF)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of K–O bond distances ranging from 2.80–3.36 Å. There are a spread of K–F bond distances ranging from 2.70–3.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.80 Å. I5+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There are one shorter (2.04 Å) and one longer (2.07 Å) I–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent K1+ and one I5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558861
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; KI(OF)2; F-I-K-O
OSTI Identifier:
1270532
DOI:
10.17188/1270532

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KI(OF)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270532.
Persson, Kristin, & Project, Materials. Materials Data on KI(OF)2 by Materials Project. United States. doi:10.17188/1270532.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KI(OF)2 by Materials Project". United States. doi:10.17188/1270532. https://www.osti.gov/servlets/purl/1270532. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1270532,
title = {Materials Data on KI(OF)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KI(OF)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of K–O bond distances ranging from 2.80–3.36 Å. There are a spread of K–F bond distances ranging from 2.70–3.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.80 Å. I5+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There are one shorter (2.04 Å) and one longer (2.07 Å) I–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent K1+ and one I5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom.},
doi = {10.17188/1270532},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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