Materials Data on YP(H2O3)2 by Materials Project

doi:10.17188/1714716

Title: Materials Data on YP(H2O3)2 by Materials Project

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Abstract

YP(H2O3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two YP(H2O3)2 sheets oriented in the (0, 1, 0) direction. Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share corners with two equivalent PO4 tetrahedra, edges with two equivalent YO8 hexagonal bipyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.29–2.50 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent YO8 hexagonal bipyramids and edges with two equivalent YO8 hexagonal bipyramids. All P–O bond lengths are 1.55 Å. There are two 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 0.99 Å. 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to onemore »« less

Authors:: The Materials Project

Publication Date:: Fri Jan 11 00:00:00 EST 2019

Other Number(s):: mp-1190484

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; YP(H2O3)2; H-O-P-Y

OSTI Identifier:: 1714716

DOI:: https://doi.org/10.17188/1714716

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                    The Materials Project. Materials Data on YP(H2O3)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1714716.

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                    The Materials Project. Materials Data on YP(H2O3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1714716

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                    The Materials Project. 2019.  
"Materials Data on YP(H2O3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1714716.  https://www.osti.gov/servlets/purl/1714716. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1714716,

  title        = {Materials Data on YP(H2O3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YP(H2O3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two YP(H2O3)2 sheets oriented in the (0, 1, 0) direction. Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share corners with two equivalent PO4 tetrahedra, edges with two equivalent YO8 hexagonal bipyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.29–2.50 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent YO8 hexagonal bipyramids and edges with two equivalent YO8 hexagonal bipyramids. All P–O bond lengths are 1.55 Å. There are two 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 0.99 Å. 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one P5+ atom.},

  doi          = {10.17188/1714716},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 00:00:00 EST 2019},

  month        = {Fri Jan 11 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1714716

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