skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on KRb2ZrOF5 by Materials Project

Abstract

Rb2KZrOF5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Rb1+ is bonded to two equivalent O2- and ten F1- atoms to form RbO2F10 cuboctahedra that share corners with twelve equivalent RbO2F10 cuboctahedra, faces with six equivalent RbO2F10 cuboctahedra, faces with four equivalent KOF5 octahedra, and faces with four equivalent ZrOF5 octahedra. Both Rb–O bond lengths are 3.30 Å. There are a spread of Rb–F bond distances ranging from 3.25–3.37 Å. K1+ is bonded to one O2- and five F1- atoms to form KOF5 octahedra that share corners with six equivalent ZrOF5 octahedra and faces with eight equivalent RbO2F10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. The K–O bond length is 2.61 Å. There are four shorter (2.56 Å) and one longer (2.64 Å) K–F bond lengths. Zr4+ is bonded to one O2- and five F1- atoms to form ZrOF5 octahedra that share corners with six equivalent KOF5 octahedra and faces with eight equivalent RbO2F10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Zr–O bond length is 1.89 Å. There are four shorter (2.09 Å) and one longer (2.25 Å) Zr–F bond lengths. O2- is bonded in a 2-coordinate geometry to four equivalent Rb1+,more » one K1+, and one Zr4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one Zr4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-39542
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; KRb2ZrOF5; F-K-O-Rb-Zr
OSTI Identifier:
1207673
DOI:
10.17188/1207673

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KRb2ZrOF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207673.
Persson, Kristin, & Project, Materials. Materials Data on KRb2ZrOF5 by Materials Project. United States. doi:10.17188/1207673.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KRb2ZrOF5 by Materials Project". United States. doi:10.17188/1207673. https://www.osti.gov/servlets/purl/1207673. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1207673,
title = {Materials Data on KRb2ZrOF5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Rb2KZrOF5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Rb1+ is bonded to two equivalent O2- and ten F1- atoms to form RbO2F10 cuboctahedra that share corners with twelve equivalent RbO2F10 cuboctahedra, faces with six equivalent RbO2F10 cuboctahedra, faces with four equivalent KOF5 octahedra, and faces with four equivalent ZrOF5 octahedra. Both Rb–O bond lengths are 3.30 Å. There are a spread of Rb–F bond distances ranging from 3.25–3.37 Å. K1+ is bonded to one O2- and five F1- atoms to form KOF5 octahedra that share corners with six equivalent ZrOF5 octahedra and faces with eight equivalent RbO2F10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. The K–O bond length is 2.61 Å. There are four shorter (2.56 Å) and one longer (2.64 Å) K–F bond lengths. Zr4+ is bonded to one O2- and five F1- atoms to form ZrOF5 octahedra that share corners with six equivalent KOF5 octahedra and faces with eight equivalent RbO2F10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Zr–O bond length is 1.89 Å. There are four shorter (2.09 Å) and one longer (2.25 Å) Zr–F bond lengths. O2- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one K1+, and one Zr4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one Zr4+ atom.},
doi = {10.17188/1207673},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: