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Title: Materials Data on K2TeOF4 by Materials Project

Abstract

K2TeOF4 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two K2TeOF4 sheets oriented in the (0, 1, 0) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to one O2- and four equivalent F1- atoms to form distorted KOF4 square pyramids that share corners with five equivalent TeOF4 square pyramids and faces with four equivalent KO4F8 cuboctahedra. The K–O bond length is 2.71 Å. All K–F bond lengths are 2.61 Å. In the second K1+ site, K1+ is bonded to four equivalent O2- and eight equivalent F1- atoms to form distorted KO4F8 cuboctahedra that share corners with four equivalent KO4F8 cuboctahedra, faces with four equivalent KO4F8 cuboctahedra, faces with four equivalent KOF4 square pyramids, and faces with four equivalent TeOF4 square pyramids. There are two shorter (3.22 Å) and two longer (3.37 Å) K–O bond lengths. There are four shorter (2.99 Å) and four longer (3.12 Å) K–F bond lengths. Te4+ is bonded to one O2- and four equivalent F1- atoms to form TeOF4 square pyramids that share corners with five equivalent KOF4 square pyramids and faces with four equivalent KO4F8 cuboctahedra. The Te–O bond length is 1.82more » Å. All Te–F bond lengths are 2.10 Å. O2- is bonded in a 1-coordinate geometry to five K1+ and one Te4+ atom. F1- is bonded in a 2-coordinate geometry to three K1+ and one Te4+ atom.« less

Publication Date:
Other Number(s):
mp-11014
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; K2TeOF4; F-K-O-Te
OSTI Identifier:
1187521
DOI:
https://doi.org/10.17188/1187521

Citation Formats

The Materials Project. Materials Data on K2TeOF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1187521.
The Materials Project. Materials Data on K2TeOF4 by Materials Project. United States. doi:https://doi.org/10.17188/1187521
The Materials Project. 2020. "Materials Data on K2TeOF4 by Materials Project". United States. doi:https://doi.org/10.17188/1187521. https://www.osti.gov/servlets/purl/1187521. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1187521,
title = {Materials Data on K2TeOF4 by Materials Project},
author = {The Materials Project},
abstractNote = {K2TeOF4 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two K2TeOF4 sheets oriented in the (0, 1, 0) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to one O2- and four equivalent F1- atoms to form distorted KOF4 square pyramids that share corners with five equivalent TeOF4 square pyramids and faces with four equivalent KO4F8 cuboctahedra. The K–O bond length is 2.71 Å. All K–F bond lengths are 2.61 Å. In the second K1+ site, K1+ is bonded to four equivalent O2- and eight equivalent F1- atoms to form distorted KO4F8 cuboctahedra that share corners with four equivalent KO4F8 cuboctahedra, faces with four equivalent KO4F8 cuboctahedra, faces with four equivalent KOF4 square pyramids, and faces with four equivalent TeOF4 square pyramids. There are two shorter (3.22 Å) and two longer (3.37 Å) K–O bond lengths. There are four shorter (2.99 Å) and four longer (3.12 Å) K–F bond lengths. Te4+ is bonded to one O2- and four equivalent F1- atoms to form TeOF4 square pyramids that share corners with five equivalent KOF4 square pyramids and faces with four equivalent KO4F8 cuboctahedra. The Te–O bond length is 1.82 Å. All Te–F bond lengths are 2.10 Å. O2- is bonded in a 1-coordinate geometry to five K1+ and one Te4+ atom. F1- is bonded in a 2-coordinate geometry to three K1+ and one Te4+ atom.},
doi = {10.17188/1187521},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}