Materials Data on TlCd(NO2)3 by Materials Project

doi:10.17188/1187524

Title: Materials Data on TlCd(NO2)3 by Materials Project

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Abstract

CdTl(NO2)3 crystallizes in the trigonal R3 space group. The structure is two-dimensional and consists of three CdTl(NO2)3 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.51 Å) and three longer (2.65 Å) Cd–O bond lengths. Tl3+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms. All Tl–O bond lengths are 3.00 Å. N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+, one Tl3+, and one N+2.33+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and one N+2.33+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-11018

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; TlCd(NO2)3; Cd-N-O-Tl

OSTI Identifier:: 1187524

DOI:: https://doi.org/10.17188/1187524

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                    The Materials Project. Materials Data on TlCd(NO2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1187524.

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                    The Materials Project. Materials Data on TlCd(NO2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1187524

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                    The Materials Project. 2020.  
"Materials Data on TlCd(NO2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1187524.  https://www.osti.gov/servlets/purl/1187524. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1187524,

  title        = {Materials Data on TlCd(NO2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CdTl(NO2)3 crystallizes in the trigonal R3 space group. The structure is two-dimensional and consists of three CdTl(NO2)3 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.51 Å) and three longer (2.65 Å) Cd–O bond lengths. Tl3+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms. All Tl–O bond lengths are 3.00 Å. N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+, one Tl3+, and one N+2.33+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and one N+2.33+ atom.},

  doi          = {10.17188/1187524},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1187524

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