Materials Data on Dy2GaB13H10C4O29 by Materials Project

doi:10.17188/1707227

Title: Materials Data on Dy2GaB13H10C4O29 by Materials Project

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Abstract

Dy2GaB13C2H4O29(CH3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight methane molecules and one Dy2GaB13C2H4O29 framework. In the Dy2GaB13C2H4O29 framework, Dy3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.63 Å. Ga3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.98–2.04 Å. There are seven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. 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 (1.48 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the fourth 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. Inmore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1196383

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; Dy2GaB13H10C4O29; B-C-Dy-Ga-H-O

OSTI Identifier:: 1707227

DOI:: https://doi.org/10.17188/1707227

Citation Formats


                    The Materials Project. Materials Data on Dy2GaB13H10C4O29 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1707227.

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                    The Materials Project. Materials Data on Dy2GaB13H10C4O29 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707227

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                    The Materials Project. 2019.  
"Materials Data on Dy2GaB13H10C4O29 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707227.  https://www.osti.gov/servlets/purl/1707227. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1707227,

  title        = {Materials Data on Dy2GaB13H10C4O29 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Dy2GaB13C2H4O29(CH3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight methane molecules and one Dy2GaB13C2H4O29 framework. In the Dy2GaB13C2H4O29 framework, Dy3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.63 Å. Ga3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.98–2.04 Å. There are seven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. 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 (1.48 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the fourth 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. In the fifth 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 1.37–1.39 Å. In the sixth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Ga3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Ga3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Dy3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and one C atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one C atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+, one B3+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two B3+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and two B3+ atoms.},

  doi          = {10.17188/1707227},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1707227

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