Materials Data on Nd2HgO4 by Materials Project

doi:10.17188/1188283

Title: Materials Data on Nd2HgO4 by Materials Project

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Abstract

Nd2HgO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted edge-sharing NdO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.34–2.58 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.59 Å. Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.96 Å) Hg–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Nd3+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing ONd3Hg tetrahedra. In the second O2- site, O2- is bonded to three Nd3+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing ONd3Hg tetrahedra. In the third O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Nd3+more » and two equivalent Hg2+ atoms.« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-11691

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; Nd2HgO4; Hg-Nd-O

OSTI Identifier:: 1188283

DOI:: https://doi.org/10.17188/1188283

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                    The Materials Project. Materials Data on Nd2HgO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1188283.

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                    The Materials Project. Materials Data on Nd2HgO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1188283

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                    The Materials Project. 2020.  
"Materials Data on Nd2HgO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1188283.  https://www.osti.gov/servlets/purl/1188283. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1188283,

  title        = {Materials Data on Nd2HgO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd2HgO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted edge-sharing NdO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.34–2.58 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.59 Å. Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.96 Å) Hg–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Nd3+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing ONd3Hg tetrahedra. In the second O2- site, O2- is bonded to three Nd3+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing ONd3Hg tetrahedra. In the third O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Nd3+ and two equivalent Hg2+ atoms.},

  doi          = {10.17188/1188283},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1188283

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