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Title: Materials Data on KNb4O5F by Materials Project

Abstract

KNb4O5F crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to eight equivalent O2- and four equivalent F1- atoms to form KO8F4 cuboctahedra that share corners with four equivalent KO8F4 cuboctahedra, faces with four equivalent KO8F4 cuboctahedra, and faces with eight equivalent NbO4F square pyramids. All K–O bond lengths are 3.01 Å. All K–F bond lengths are 2.98 Å. There are two inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to four equivalent O2- and one F1- atom to form NbO4F square pyramids that share corners with five equivalent NbO4F square pyramids and faces with four equivalent KO8F4 cuboctahedra. All Nb–O bond lengths are 2.11 Å. The Nb–F bond length is 2.25 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.10 Å) and two longer (2.12 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent K1+ and three Nb+2.50+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+2.50+ atoms. F1- is bondedmore » in a distorted linear geometry to four equivalent K1+ and two equivalent Nb+2.50+ atoms.« less

Publication Date:
Other Number(s):
mp-549490
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; KNb4O5F; F-K-Nb-O
OSTI Identifier:
1267380
DOI:
https://doi.org/10.17188/1267380

Citation Formats

The Materials Project. Materials Data on KNb4O5F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267380.
The Materials Project. Materials Data on KNb4O5F by Materials Project. United States. doi:https://doi.org/10.17188/1267380
The Materials Project. 2020. "Materials Data on KNb4O5F by Materials Project". United States. doi:https://doi.org/10.17188/1267380. https://www.osti.gov/servlets/purl/1267380. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1267380,
title = {Materials Data on KNb4O5F by Materials Project},
author = {The Materials Project},
abstractNote = {KNb4O5F crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to eight equivalent O2- and four equivalent F1- atoms to form KO8F4 cuboctahedra that share corners with four equivalent KO8F4 cuboctahedra, faces with four equivalent KO8F4 cuboctahedra, and faces with eight equivalent NbO4F square pyramids. All K–O bond lengths are 3.01 Å. All K–F bond lengths are 2.98 Å. There are two inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to four equivalent O2- and one F1- atom to form NbO4F square pyramids that share corners with five equivalent NbO4F square pyramids and faces with four equivalent KO8F4 cuboctahedra. All Nb–O bond lengths are 2.11 Å. The Nb–F bond length is 2.25 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.10 Å) and two longer (2.12 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent K1+ and three Nb+2.50+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+2.50+ atoms. F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Nb+2.50+ atoms.},
doi = {10.17188/1267380},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}