Materials Data on YH2C4O9 by Materials Project

doi:10.17188/1285310

Title: Materials Data on YH2C4O9 by Materials Project

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Abstract

YC4H2O9 crystallizes in the tetragonal P4_2/n space group. The structure is two-dimensional and consists of two YC4H2O9 sheets oriented in the (0, 0, 1) direction. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.45 Å. There are two inequivalent C+3.25+ sites. In the first C+3.25+ site, C+3.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. In the second C+3.25+ site, C+3.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+3.25+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+3.25+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- ismore »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-698287

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-H-O-Y; YH2C4O9; crystal structure

OSTI Identifier:: 1285310

DOI:: https://doi.org/10.17188/1285310

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                    Materials Data on YH2C4O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285310.

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                    Materials Data on YH2C4O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285310

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                    2020.  
"Materials Data on YH2C4O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285310.  https://www.osti.gov/servlets/purl/1285310. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1285310,

  title        = {Materials Data on YH2C4O9 by Materials Project},

  
  abstractNote = {YC4H2O9 crystallizes in the tetragonal P4_2/n space group. The structure is two-dimensional and consists of two YC4H2O9 sheets oriented in the (0, 0, 1) direction. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.45 Å. There are two inequivalent C+3.25+ sites. In the first C+3.25+ site, C+3.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. In the second C+3.25+ site, C+3.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+3.25+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+3.25+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+3.25+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+3.25+ atom.},

  doi          = {10.17188/1285310},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1285310

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