Materials Data on NdH2ClO2 by Materials Project

doi:10.17188/1199924

Title: Materials Data on NdH2ClO2 by Materials Project

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Abstract

NdH2O2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.51 Å. There are two shorter (3.02 Å) and one longer (3.16 Å) Nd–Cl bond lengths. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Nd3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Nd3+ and one H1+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-24124

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; NdH2ClO2; Cl-H-Nd-O

OSTI Identifier:: 1199924

DOI:: https://doi.org/10.17188/1199924

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                    The Materials Project. Materials Data on NdH2ClO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199924.

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                    The Materials Project. Materials Data on NdH2ClO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199924

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                    The Materials Project. 2020.  
"Materials Data on NdH2ClO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199924.  https://www.osti.gov/servlets/purl/1199924. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1199924,

  title        = {Materials Data on NdH2ClO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NdH2O2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.51 Å. There are two shorter (3.02 Å) and one longer (3.16 Å) Nd–Cl bond lengths. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Nd3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Nd3+ and one H1+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms.},

  doi          = {10.17188/1199924},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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