Materials Data on CdN6 by Materials Project

doi:10.17188/1275725

Title: Materials Data on CdN6 by Materials Project

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Abstract

CdN6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cd2+ is bonded to six N+0.33- atoms to form a mixture of edge and corner-sharing CdN6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cd–N bond distances ranging from 2.36–2.40 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.16 Å) and one longer (1.20 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to two equivalent Cd2+ and one N+0.33- atom. In the third N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one Cd2+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the fourth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.20 Å. In the fifth N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to one Cd2+ and one N+0.33- atom. In the sixth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one N+0.33- atom.

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-570471

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; CdN6; Cd-N

OSTI Identifier:: 1275725

DOI:: https://doi.org/10.17188/1275725

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                    The Materials Project. Materials Data on CdN6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275725.

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                    The Materials Project. Materials Data on CdN6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275725

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                    The Materials Project. 2020.  
"Materials Data on CdN6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275725.  https://www.osti.gov/servlets/purl/1275725. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1275725,

  title        = {Materials Data on CdN6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CdN6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cd2+ is bonded to six N+0.33- atoms to form a mixture of edge and corner-sharing CdN6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cd–N bond distances ranging from 2.36–2.40 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.16 Å) and one longer (1.20 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to two equivalent Cd2+ and one N+0.33- atom. In the third N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one Cd2+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the fourth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.20 Å. In the fifth N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to one Cd2+ and one N+0.33- atom. In the sixth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one N+0.33- atom.},

  doi          = {10.17188/1275725},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1275725

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