Materials Data on CdH12C2(NCl2)2 by Materials Project

doi:10.17188/1285346

Title: Materials Data on CdH12C2(NCl2)2 by Materials Project

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Abstract

(CH3NH3)2CdCl4 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of eight methylammonium molecules and two CdCl4 sheets oriented in the (0, 1, 0) direction. In each CdCl4 sheet, Cd2+ is bonded to six Cl1- atoms to form corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two shorter (2.58 Å) and four longer (2.69 Å) Cd–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cd2+ atom. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Cd2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-698416

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; CdH12C2(NCl2)2; C-Cd-Cl-H-N

OSTI Identifier:: 1285346

DOI:: https://doi.org/10.17188/1285346

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                    The Materials Project. Materials Data on CdH12C2(NCl2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285346.

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                    The Materials Project. Materials Data on CdH12C2(NCl2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285346

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                    The Materials Project. 2020.  
"Materials Data on CdH12C2(NCl2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285346.  https://www.osti.gov/servlets/purl/1285346. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1285346,

  title        = {Materials Data on CdH12C2(NCl2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(CH3NH3)2CdCl4 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of eight methylammonium molecules and two CdCl4 sheets oriented in the (0, 1, 0) direction. In each CdCl4 sheet, Cd2+ is bonded to six Cl1- atoms to form corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two shorter (2.58 Å) and four longer (2.69 Å) Cd–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cd2+ atom. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Cd2+ atoms.},

  doi          = {10.17188/1285346},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1285346

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