Materials Data on ErP2H7O10 by Materials Project

doi:10.17188/1286344

Title: Materials Data on ErP2H7O10 by Materials Project

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Abstract

ErP2H7O10 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Er3+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.24–2.48 Å. P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.58–1.75 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 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Er3+, one P5+, and one O2- atom. The O–O bond lengthmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-707202

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; ErP2H7O10; Er-H-O-P

OSTI Identifier:: 1286344

DOI:: https://doi.org/10.17188/1286344

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                    The Materials Project. Materials Data on ErP2H7O10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286344.

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                    The Materials Project. Materials Data on ErP2H7O10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286344

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                    The Materials Project. 2020.  
"Materials Data on ErP2H7O10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286344.  https://www.osti.gov/servlets/purl/1286344. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1286344,

  title        = {Materials Data on ErP2H7O10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ErP2H7O10 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Er3+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.24–2.48 Å. P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.58–1.75 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 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Er3+, one P5+, and one O2- atom. The O–O bond length is 1.50 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Er3+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Er3+, one H1+, and one O2- atom.},

  doi          = {10.17188/1286344},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1286344

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