Materials Data on NdHO by Materials Project

doi:10.17188/1707198

Title: Materials Data on NdHO by Materials Project

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Abstract

NdHO is Fluorite-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to four equivalent H1- and four equivalent O2- atoms. All Nd–H bond lengths are 2.57 Å. All Nd–O bond lengths are 2.35 Å. In the second Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to four equivalent H1- and four equivalent O2- atoms. All Nd–H bond lengths are 2.47 Å. All Nd–O bond lengths are 2.39 Å. In the third Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to four equivalent H1- and four equivalent O2- atoms. All Nd–H bond lengths are 2.43 Å. All Nd–O bond lengths are 2.41 Å. H1- is bonded to four Nd3+ atoms to form HNd4 tetrahedra that share corners with eight equivalent HNd4 tetrahedra, corners with eight equivalent ONd4 tetrahedra, edges with two equivalent HNd4 tetrahedra, and edges with four equivalent ONd4 tetrahedra. O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with eight equivalent HNd4 tetrahedra, corners with eight equivalent ONd4 tetrahedra, edges with two equivalent ONd4 tetrahedra,more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1190994

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; NdHO; H-Nd-O

OSTI Identifier:: 1707198

DOI:: https://doi.org/10.17188/1707198

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                    The Materials Project. Materials Data on NdHO by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1707198.

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                    The Materials Project. Materials Data on NdHO by Materials Project.  United States.  doi:https://doi.org/10.17188/1707198

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                    The Materials Project. 2020.  
"Materials Data on NdHO by Materials Project".  United States.  doi:https://doi.org/10.17188/1707198.  https://www.osti.gov/servlets/purl/1707198. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1707198,

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

  author       = {The Materials Project},

  abstractNote = {NdHO is Fluorite-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to four equivalent H1- and four equivalent O2- atoms. All Nd–H bond lengths are 2.57 Å. All Nd–O bond lengths are 2.35 Å. In the second Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to four equivalent H1- and four equivalent O2- atoms. All Nd–H bond lengths are 2.47 Å. All Nd–O bond lengths are 2.39 Å. In the third Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to four equivalent H1- and four equivalent O2- atoms. All Nd–H bond lengths are 2.43 Å. All Nd–O bond lengths are 2.41 Å. H1- is bonded to four Nd3+ atoms to form HNd4 tetrahedra that share corners with eight equivalent HNd4 tetrahedra, corners with eight equivalent ONd4 tetrahedra, edges with two equivalent HNd4 tetrahedra, and edges with four equivalent ONd4 tetrahedra. O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with eight equivalent HNd4 tetrahedra, corners with eight equivalent ONd4 tetrahedra, edges with two equivalent ONd4 tetrahedra, and edges with four equivalent HNd4 tetrahedra.},

  doi          = {10.17188/1707198},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1707198

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