Materials Data on Cd5(NO8)2 by Materials Project

doi:10.17188/1758811

Title: Materials Data on Cd5(NO8)2 by Materials Project

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Abstract

Cd5(NO8)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Cd5(NO8)2 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.04 Å) and four longer (2.57 Å) Cd–O bond lengths. In the second Cd site, Cd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.21–2.56 Å. In the third Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra and a cornercorner with one OCd3O tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cd–O bond distances ranging from 2.28–2.67 Å. N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.30 Å) N–O bond length. There are six inequivalent O sites. In the first O site, O is bonded to three Cd and one O atom to form OCd3O tetrahedramore »« less

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-1191469

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Cd-N-O; Cd5(NO8)2; crystal structure

OSTI Identifier:: 1758811

DOI:: https://doi.org/10.17188/1758811

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                    Materials Data on Cd5(NO8)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1758811.

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                    Materials Data on Cd5(NO8)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1758811

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                    2020.  
"Materials Data on Cd5(NO8)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1758811.  https://www.osti.gov/servlets/purl/1758811. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1758811,

  title        = {Materials Data on Cd5(NO8)2 by Materials Project},

  
  abstractNote = {Cd5(NO8)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Cd5(NO8)2 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.04 Å) and four longer (2.57 Å) Cd–O bond lengths. In the second Cd site, Cd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.21–2.56 Å. In the third Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra and a cornercorner with one OCd3O tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cd–O bond distances ranging from 2.28–2.67 Å. N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.30 Å) N–O bond length. There are six inequivalent O sites. In the first O site, O is bonded to three Cd and one O atom to form OCd3O tetrahedra that share a cornercorner with one CdO6 octahedra and an edgeedge with one OCd3O tetrahedra. The corner-sharing octahedral tilt angles are 58°. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a 4-coordinate geometry to three Cd and one O atom. The O–O bond length is 1.39 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the fourth O site, O is bonded in an L-shaped geometry to one Cd and one N atom. In the fifth O site, O is bonded in a single-bond geometry to one N atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cd and one O atom.},

  doi          = {10.17188/1758811},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1758811

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