Materials Data on Y4H9NO13 by Materials Project

doi:10.17188/1286531

Title: Materials Data on Y4H9NO13 by Materials Project

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Abstract

Y4O(OH)9NO3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two nitric acid molecules and one Y4H9O10 framework. In the Y4H9O10 framework, there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted edge-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.27–2.41 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.41–2.54 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted edge-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.26–2.39 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.48 Å. There are nine 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond lengthmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-707981

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; Y4H9NO13; H-N-O-Y

OSTI Identifier:: 1286531

DOI:: https://doi.org/10.17188/1286531

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                    The Materials Project. Materials Data on Y4H9NO13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286531.

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                    The Materials Project. Materials Data on Y4H9NO13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286531

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                    The Materials Project. 2020.  
"Materials Data on Y4H9NO13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286531.  https://www.osti.gov/servlets/purl/1286531. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1286531,

  title        = {Materials Data on Y4H9NO13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Y4O(OH)9NO3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two nitric acid molecules and one Y4H9O10 framework. In the Y4H9O10 framework, there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted edge-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.27–2.41 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.41–2.54 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted edge-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.26–2.39 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.48 Å. There are nine 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 0.97 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one H1+ atom. In the second O2- site, O2- is bonded to four Y3+ atoms to form corner-sharing OY4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to three Y3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to three Y3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one H1+ atom.},

  doi          = {10.17188/1286531},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1286531

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