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Title: Materials Data on KCrO3F by Materials Project

Abstract

KCrO3F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.87–3.02 Å. There are one shorter (2.84 Å) and one longer (2.90 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.88–3.00 Å. There are one shorter (2.87 Å) and one longer (2.89 Å) K–F bond lengths. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. All Cr–O bond lengths are 1.63 Å. The Cr–F bond length is 1.80 Å. In the second Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.62 Å) and two longer (1.63 Å) Cr–O bond length. The Cr–F bond length is 1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- ismore » bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1223546
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; KCrO3F; Cr-F-K-O
OSTI Identifier:
1740879
DOI:
https://doi.org/10.17188/1740879

Citation Formats

The Materials Project. Materials Data on KCrO3F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740879.
The Materials Project. Materials Data on KCrO3F by Materials Project. United States. doi:https://doi.org/10.17188/1740879
The Materials Project. 2020. "Materials Data on KCrO3F by Materials Project". United States. doi:https://doi.org/10.17188/1740879. https://www.osti.gov/servlets/purl/1740879. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1740879,
title = {Materials Data on KCrO3F by Materials Project},
author = {The Materials Project},
abstractNote = {KCrO3F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.87–3.02 Å. There are one shorter (2.84 Å) and one longer (2.90 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.88–3.00 Å. There are one shorter (2.87 Å) and one longer (2.89 Å) K–F bond lengths. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. All Cr–O bond lengths are 1.63 Å. The Cr–F bond length is 1.80 Å. In the second Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.62 Å) and two longer (1.63 Å) Cr–O bond length. The Cr–F bond length is 1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom.},
doi = {10.17188/1740879},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}