Materials Data on K3InC12(O2F3)6 by Materials Project

doi:10.17188/1680181

Title: Materials Data on K3InC12(O2F3)6 by Materials Project

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Abstract

K3InC12O12F18 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent O2- and six equivalent F1- atoms to form distorted KO6F6 cuboctahedra that share faces with two equivalent InO6 octahedra. All K–O bond lengths are 2.84 Å. All K–F bond lengths are 3.36 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to three equivalent O2- and three equivalent F1- atoms. All K–O bond lengths are 2.70 Å. All K–F bond lengths are 2.86 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share faces with two equivalent KO6F6 cuboctahedra. All In–O bond lengths are 2.21 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.36 Å) and one longer (1.38 Å) C–F bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent O2- sites. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1211964

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; K3InC12(O2F3)6; C-F-In-K-O

OSTI Identifier:: 1680181

DOI:: https://doi.org/10.17188/1680181

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                    The Materials Project. Materials Data on K3InC12(O2F3)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680181.

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                    The Materials Project. Materials Data on K3InC12(O2F3)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680181

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                    The Materials Project. 2020.  
"Materials Data on K3InC12(O2F3)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680181.  https://www.osti.gov/servlets/purl/1680181. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1680181,

  title        = {Materials Data on K3InC12(O2F3)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3InC12O12F18 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent O2- and six equivalent F1- atoms to form distorted KO6F6 cuboctahedra that share faces with two equivalent InO6 octahedra. All K–O bond lengths are 2.84 Å. All K–F bond lengths are 3.36 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to three equivalent O2- and three equivalent F1- atoms. All K–O bond lengths are 2.70 Å. All K–F bond lengths are 2.86 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share faces with two equivalent KO6F6 cuboctahedra. All In–O bond lengths are 2.21 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.36 Å) and one longer (1.38 Å) C–F bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one In3+, and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C3+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one K1+ and one C3+ atom.},

  doi          = {10.17188/1680181},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1680181

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