Materials Data on KSrNb2O6F by Materials Project

doi:10.17188/1276665

Title: Materials Data on KSrNb2O6F by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: Wed May 10 00:00:00 EDT 2017

Other Number(s):: mp-579086

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; KSrNb2O6F; F-K-Nb-O-Sr

OSTI Identifier:: 1276665

DOI:: https://doi.org/10.17188/1276665

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                    The Materials Project. Materials Data on KSrNb2O6F by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1276665.

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                    The Materials Project. Materials Data on KSrNb2O6F by Materials Project.  United States.  doi:https://doi.org/10.17188/1276665

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                    The Materials Project. 2017.  
"Materials Data on KSrNb2O6F by Materials Project".  United States.  doi:https://doi.org/10.17188/1276665.  https://www.osti.gov/servlets/purl/1276665. Pub date:Wed May 10 00:00:00 EDT 2017

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@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         = {Wed May 10 00:00:00 EDT 2017},

  month        = {Wed May 10 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1276665

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