Materials Data on TmH2ClO2 by Materials Project

doi:10.17188/1665650

Title: Materials Data on TmH2ClO2 by Materials Project

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Abstract

TmH2O2Cl crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two TmH2O2Cl sheets oriented in the (0, 0, 1) direction. Tm3+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Tm–O bond distances ranging from 2.29–2.39 Å. Both Tm–Cl bond lengths are 2.82 Å. 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 Tm3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Tm3+ and one H1+ atom. Cl1- is bonded in a distorted L-shaped geometry to two equivalent Tm3+ atoms.

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1190688

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; TmH2ClO2; Cl-H-O-Tm

OSTI Identifier:: 1665650

DOI:: https://doi.org/10.17188/1665650

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                    The Materials Project. Materials Data on TmH2ClO2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1665650.

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                    The Materials Project. Materials Data on TmH2ClO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1665650

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                    The Materials Project. 2019.  
"Materials Data on TmH2ClO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1665650.  https://www.osti.gov/servlets/purl/1665650. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1665650,

  title        = {Materials Data on TmH2ClO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TmH2O2Cl crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two TmH2O2Cl sheets oriented in the (0, 0, 1) direction. Tm3+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Tm–O bond distances ranging from 2.29–2.39 Å. Both Tm–Cl bond lengths are 2.82 Å. 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 Tm3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Tm3+ and one H1+ atom. Cl1- is bonded in a distorted L-shaped geometry to two equivalent Tm3+ atoms.},

  doi          = {10.17188/1665650},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1665650

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