Materials Data on K3SiN(OF2)3 by Materials Project

doi:10.17188/1272887

Title: Materials Data on K3SiN(OF2)3 by Materials Project

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Abstract

K3SiN(OF2)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to three equivalent O2- and nine equivalent F1- atoms to form KO3F9 cuboctahedra that share corners with nine KO3F9 cuboctahedra, faces with seven KO3F9 cuboctahedra, and faces with three equivalent SiF6 octahedra. All K–O bond lengths are 3.16 Å. There are six shorter (2.89 Å) and three longer (2.98 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded to six equivalent O2- and six equivalent F1- atoms to form distorted KO6F6 cuboctahedra that share corners with twelve KO3F9 cuboctahedra, faces with six equivalent KO3F9 cuboctahedra, and faces with two equivalent SiF6 octahedra. All K–O bond lengths are 2.89 Å. All K–F bond lengths are 3.07 Å. Si4+ is bonded to six equivalent F1- atoms to form SiF6 octahedra that share faces with eight KO3F9 cuboctahedra. All Si–F bond lengths are 1.72 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a distorted single-bond geometry to four K1+ and one N5+ atom. F1- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-6872

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; K3SiN(OF2)3; F-K-N-O-Si

OSTI Identifier:: 1272887

DOI:: https://doi.org/10.17188/1272887

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                    The Materials Project. Materials Data on K3SiN(OF2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272887.

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                    The Materials Project. Materials Data on K3SiN(OF2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272887

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                    The Materials Project. 2020.  
"Materials Data on K3SiN(OF2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272887.  https://www.osti.gov/servlets/purl/1272887. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1272887,

  title        = {Materials Data on K3SiN(OF2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3SiN(OF2)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to three equivalent O2- and nine equivalent F1- atoms to form KO3F9 cuboctahedra that share corners with nine KO3F9 cuboctahedra, faces with seven KO3F9 cuboctahedra, and faces with three equivalent SiF6 octahedra. All K–O bond lengths are 3.16 Å. There are six shorter (2.89 Å) and three longer (2.98 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded to six equivalent O2- and six equivalent F1- atoms to form distorted KO6F6 cuboctahedra that share corners with twelve KO3F9 cuboctahedra, faces with six equivalent KO3F9 cuboctahedra, and faces with two equivalent SiF6 octahedra. All K–O bond lengths are 2.89 Å. All K–F bond lengths are 3.07 Å. Si4+ is bonded to six equivalent F1- atoms to form SiF6 octahedra that share faces with eight KO3F9 cuboctahedra. All Si–F bond lengths are 1.72 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a distorted single-bond geometry to four K1+ and one N5+ atom. F1- is bonded in a single-bond geometry to four K1+ and one Si4+ atom.},

  doi          = {10.17188/1272887},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1272887

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