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Title: Materials Data on KSrNb2O6F by Materials Project

Abstract

KSrNb2O6F crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted edge-sharing KO6 pentagonal pyramids. There are two shorter (2.77 Å) and four longer (2.87 Å) K–O bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to eight O2- and four equivalent F1- atoms to form a mixture of face and corner-sharing SrO8F4 cuboctahedra. There are four shorter (2.76 Å) and four longer (2.85 Å) Sr–O bond lengths. All Sr–F bond lengths are 2.67 Å. In the second Sr2+ site, Sr2+ is bonded to eight O2- and four equivalent F1- atoms to form a mixture of face and corner-sharing SrO8F4 cuboctahedra. There are four shorter (2.68 Å) and four longer (2.74 Å) Sr–O bond lengths. All Sr–F bond lengths are 2.86 Å. Nb5+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Nb–O bond distances ranging from 1.79–2.02 Å. The Nb–F bond length is 2.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Nb5+more » atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Nb5+, and two equivalent F1- atoms. Both O–F bond lengths are 2.77 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sr2+, two equivalent Nb5+, and two equivalent F1- atoms. Both O–F bond lengths are 2.76 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+, two equivalent Nb5+, and two equivalent F1- atoms. Both O–F bond lengths are 2.75 Å. F1- is bonded in a 6-coordinate geometry to four Sr2+, two equivalent Nb5+, and eight O2- atoms.« less

Publication Date:
Other Number(s):
mp-579086
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; KSrNb2O6F; F-K-Nb-O-Sr
OSTI Identifier:
1276665
DOI:
10.17188/1276665

Citation Formats

The Materials Project. Materials Data on KSrNb2O6F by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1276665.
The Materials Project. Materials Data on KSrNb2O6F by Materials Project. United States. doi:10.17188/1276665.
The Materials Project. 2017. "Materials Data on KSrNb2O6F by Materials Project". United States. doi:10.17188/1276665. https://www.osti.gov/servlets/purl/1276665. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1276665,
title = {Materials Data on KSrNb2O6F by Materials Project},
author = {The Materials Project},
abstractNote = {KSrNb2O6F crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted edge-sharing KO6 pentagonal pyramids. There are two shorter (2.77 Å) and four longer (2.87 Å) K–O bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to eight O2- and four equivalent F1- atoms to form a mixture of face and corner-sharing SrO8F4 cuboctahedra. There are four shorter (2.76 Å) and four longer (2.85 Å) Sr–O bond lengths. All Sr–F bond lengths are 2.67 Å. In the second Sr2+ site, Sr2+ is bonded to eight O2- and four equivalent F1- atoms to form a mixture of face and corner-sharing SrO8F4 cuboctahedra. There are four shorter (2.68 Å) and four longer (2.74 Å) Sr–O bond lengths. All Sr–F bond lengths are 2.86 Å. Nb5+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Nb–O bond distances ranging from 1.79–2.02 Å. The Nb–F bond length is 2.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Nb5+, and two equivalent F1- atoms. Both O–F bond lengths are 2.77 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sr2+, two equivalent Nb5+, and two equivalent F1- atoms. Both O–F bond lengths are 2.76 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+, two equivalent Nb5+, and two equivalent F1- atoms. Both O–F bond lengths are 2.75 Å. F1- is bonded in a 6-coordinate geometry to four Sr2+, two equivalent Nb5+, and eight O2- atoms.},
doi = {10.17188/1276665},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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