Materials Data on K2GaB5(H4O7)2 by Materials Project

doi:10.17188/1651481

Title: Materials Data on K2GaB5(H4O7)2 by Materials Project

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Abstract

K2GaB5(H4O7)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.28 Å. Ga3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.86 Å) Ga–O bond length. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. Themore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1196254

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; K2GaB5(H4O7)2; B-Ga-H-K-O

OSTI Identifier:: 1651481

DOI:: https://doi.org/10.17188/1651481

Citation Formats


                    The Materials Project. Materials Data on K2GaB5(H4O7)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1651481.

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                    The Materials Project. Materials Data on K2GaB5(H4O7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651481

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                    The Materials Project. 2019.  
"Materials Data on K2GaB5(H4O7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651481.  https://www.osti.gov/servlets/purl/1651481. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1651481,

  title        = {Materials Data on K2GaB5(H4O7)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2GaB5(H4O7)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.28 Å. Ga3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.86 Å) Ga–O bond length. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ga3+, and one B3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ga3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two equivalent H1+ atoms.},

  doi          = {10.17188/1651481},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1651481

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