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Title: Materials Data on K4Nb11Al2O20F by Materials Project

Abstract

K4Nb11Al2O20F crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a 11-coordinate geometry to ten O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.95–3.09 Å. The K–F bond length is 2.74 Å. There are three inequivalent Nb+2.82+ sites. In the first Nb+2.82+ site, Nb+2.82+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with five NbO5 square pyramids, corners with two equivalent AlO4 tetrahedra, and an edgeedge with one NbO5 square pyramid. There are a spread of Nb–O bond distances ranging from 2.09–2.19 Å. In the second Nb+2.82+ site, Nb+2.82+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Nb–O bond lengths are 2.14 Å. In the third Nb+2.82+ site, Nb+2.82+ is bonded to four equivalent O2- and one F1- atom to form corner-sharing NbO4F square pyramids. All Nb–O bond lengths are 2.09 Å. The Nb–F bond length is 2.37 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with eight equivalent NbO5 square pyramids. All Al–O bond lengths are 1.79 Å. There are three inequivalent O2- sites. In the firstmore » O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent K1+ and three Nb+2.82+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, two equivalent Nb+2.82+, and one Al3+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent K1+ and three Nb+2.82+ atoms. F1- is bonded in an octahedral geometry to four equivalent K1+ and two equivalent Nb+2.82+ atoms.« less

Publication Date:
Other Number(s):
mp-557200
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; K4Nb11Al2O20F; Al-F-K-Nb-O
OSTI Identifier:
1269738
DOI:
https://doi.org/10.17188/1269738

Citation Formats

The Materials Project. Materials Data on K4Nb11Al2O20F by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1269738.
The Materials Project. Materials Data on K4Nb11Al2O20F by Materials Project. United States. doi:https://doi.org/10.17188/1269738
The Materials Project. 2017. "Materials Data on K4Nb11Al2O20F by Materials Project". United States. doi:https://doi.org/10.17188/1269738. https://www.osti.gov/servlets/purl/1269738. Pub date:Tue May 09 00:00:00 EDT 2017
@article{osti_1269738,
title = {Materials Data on K4Nb11Al2O20F by Materials Project},
author = {The Materials Project},
abstractNote = {K4Nb11Al2O20F crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a 11-coordinate geometry to ten O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.95–3.09 Å. The K–F bond length is 2.74 Å. There are three inequivalent Nb+2.82+ sites. In the first Nb+2.82+ site, Nb+2.82+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with five NbO5 square pyramids, corners with two equivalent AlO4 tetrahedra, and an edgeedge with one NbO5 square pyramid. There are a spread of Nb–O bond distances ranging from 2.09–2.19 Å. In the second Nb+2.82+ site, Nb+2.82+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Nb–O bond lengths are 2.14 Å. In the third Nb+2.82+ site, Nb+2.82+ is bonded to four equivalent O2- and one F1- atom to form corner-sharing NbO4F square pyramids. All Nb–O bond lengths are 2.09 Å. The Nb–F bond length is 2.37 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with eight equivalent NbO5 square pyramids. All Al–O bond lengths are 1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent K1+ and three Nb+2.82+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, two equivalent Nb+2.82+, and one Al3+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent K1+ and three Nb+2.82+ atoms. F1- is bonded in an octahedral geometry to four equivalent K1+ and two equivalent Nb+2.82+ atoms.},
doi = {10.17188/1269738},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}