Materials Data on Fe(NCl)2 by Materials Project

doi:10.17188/1651651

Title: Materials Data on Fe(NCl)2 by Materials Project

Abstract

Fe(NCl)2 crystallizes in the orthorhombic Cmmm space group. The structure is one-dimensional and consists of two Fe(NCl)2 ribbons oriented in the (0, 0, 1) direction. Fe2+ is bonded to two equivalent N and four equivalent Cl1- atoms to form edge-sharing FeN2Cl4 octahedra. Both Fe–N bond lengths are 1.68 Å. All Fe–Cl bond lengths are 2.32 Å. N is bonded in a single-bond geometry to one Fe2+ atom. Cl1- is bonded in an L-shaped geometry to two equivalent Fe2+ atoms.

Publication Date:: 2020-07-23

Other Number(s):: mp-1097773

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Fe(NCl)2; Cl-Fe-N

OSTI Identifier:: 1651651

DOI:: https://doi.org/10.17188/1651651

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                    The Materials Project. Materials Data on Fe(NCl)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1651651.

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                    The Materials Project. Materials Data on Fe(NCl)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651651

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                    The Materials Project. 2020.  
"Materials Data on Fe(NCl)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651651.  https://www.osti.gov/servlets/purl/1651651. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1651651,

  title        = {Materials Data on Fe(NCl)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe(NCl)2 crystallizes in the orthorhombic Cmmm space group. The structure is one-dimensional and consists of two Fe(NCl)2 ribbons oriented in the (0, 0, 1) direction. Fe2+ is bonded to two equivalent N and four equivalent Cl1- atoms to form edge-sharing FeN2Cl4 octahedra. Both Fe–N bond lengths are 1.68 Å. All Fe–Cl bond lengths are 2.32 Å. N is bonded in a single-bond geometry to one Fe2+ atom. Cl1- is bonded in an L-shaped geometry to two equivalent Fe2+ atoms.},

  doi          = {10.17188/1651651},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1651651

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Materials Data on Fe(NCl)2 by Materials Project

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)