Materials Data on KBC3N3F by Materials Project

doi:10.17188/1655369

Title: Materials Data on KBC3N3F by Materials Project

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Abstract

KBC3N3F crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one KBC3N3F sheet oriented in the (0, 1, 0) direction. K1+ is bonded to six N3- and one F1- atom to form distorted edge-sharing KN6F pentagonal bipyramids. There are a spread of K–N bond distances ranging from 2.98–3.14 Å. The K–F bond length is 2.89 Å. B3+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.43 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C2+more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-1106282

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; KBC3N3F; B-C-F-K-N

OSTI Identifier:: 1655369

DOI:: https://doi.org/10.17188/1655369

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                    The Materials Project. Materials Data on KBC3N3F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1655369.

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                    The Materials Project. Materials Data on KBC3N3F by Materials Project.  United States.  doi:https://doi.org/10.17188/1655369

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                    The Materials Project. 2020.  
"Materials Data on KBC3N3F by Materials Project".  United States.  doi:https://doi.org/10.17188/1655369.  https://www.osti.gov/servlets/purl/1655369. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1655369,

  title        = {Materials Data on KBC3N3F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KBC3N3F crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one KBC3N3F sheet oriented in the (0, 1, 0) direction. K1+ is bonded to six N3- and one F1- atom to form distorted edge-sharing KN6F pentagonal bipyramids. There are a spread of K–N bond distances ranging from 2.98–3.14 Å. The K–F bond length is 2.89 Å. B3+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.43 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C2+ atom. F1- is bonded in a distorted single-bond geometry to one K1+ and one B3+ atom.},

  doi          = {10.17188/1655369},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1655369

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