Materials Data on KB(CO2)4 by Materials Project

doi:10.17188/1270613

Title: Materials Data on KB(CO2)4 by Materials Project

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Abstract

KB(CO2)4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.21 Å. B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.33 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.34 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C3+ atom. In the fourth O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-24

Other Number(s):: mp-559030

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; KB(CO2)4; B-C-K-O

OSTI Identifier:: 1270613

DOI:: https://doi.org/10.17188/1270613

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                    The Materials Project. Materials Data on KB(CO2)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270613.

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                    The Materials Project. Materials Data on KB(CO2)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270613

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                    The Materials Project. 2020.  
"Materials Data on KB(CO2)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270613.  https://www.osti.gov/servlets/purl/1270613. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1270613,

  title        = {Materials Data on KB(CO2)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KB(CO2)4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.21 Å. B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.33 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.34 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one B3+, and one C3+ atom.},

  doi          = {10.17188/1270613},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1270613

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