Materials Data on H2WO5 by Materials Project

doi:10.17188/1278820

Title: Materials Data on H2WO5 by Materials Project

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Abstract

WH2O5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one WH2O5 sheet oriented in the (1, 0, 0) direction. W is bonded to seven O atoms to form a mixture of corner and edge-sharing WO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.85–2.11 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one W and one H atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent W atoms. In the third O site, O is bonded in a 1-coordinate geometry to one W and two H atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to one W and one O atom. The O–Omore »« less

Authors:: The Materials Project

Publication Date:: 2017-07-18

Other Number(s):: mp-626869

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; H2WO5; H-O-W

OSTI Identifier:: 1278820

DOI:: https://doi.org/10.17188/1278820

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                    The Materials Project. Materials Data on H2WO5 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1278820.

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                    The Materials Project. Materials Data on H2WO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1278820

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                    The Materials Project. 2017.  
"Materials Data on H2WO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1278820.  https://www.osti.gov/servlets/purl/1278820. Pub date:Tue Jul 18 00:00:00 EDT 2017

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@article{osti_1278820,

  title        = {Materials Data on H2WO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {WH2O5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one WH2O5 sheet oriented in the (1, 0, 0) direction. W is bonded to seven O atoms to form a mixture of corner and edge-sharing WO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.85–2.11 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one W and one H atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent W atoms. In the third O site, O is bonded in a 1-coordinate geometry to one W and two H atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to one W and one O atom. The O–O bond length is 1.46 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to one W and one O atom.},

  doi          = {10.17188/1278820},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1278820

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