Materials Data on FeN3Cl5 by Materials Project

doi:10.17188/1687952

Title: Materials Data on FeN3Cl5 by Materials Project

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Abstract

FeNCl4N2Cl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four FeNCl4 clusters and four N2Cl clusters. In each FeNCl4 cluster, Fe2+ is bonded in a 5-coordinate geometry to one N1+ and four Cl1- atoms. The Fe–N bond length is 1.52 Å. There are a spread of Fe–Cl bond distances ranging from 2.17–2.22 Å. N1+ is bonded in a single-bond geometry to one Fe2+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe2+ atom. In each N2Cl cluster, N1+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.51 Å. Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent N1+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1204897

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; FeN3Cl5; Cl-Fe-N

OSTI Identifier:: 1687952

DOI:: https://doi.org/10.17188/1687952

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                    The Materials Project. Materials Data on FeN3Cl5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1687952.

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                    The Materials Project. Materials Data on FeN3Cl5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1687952

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                    The Materials Project. 2020.  
"Materials Data on FeN3Cl5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1687952.  https://www.osti.gov/servlets/purl/1687952. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1687952,

  title        = {Materials Data on FeN3Cl5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {FeNCl4N2Cl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four FeNCl4 clusters and four N2Cl clusters. In each FeNCl4 cluster, Fe2+ is bonded in a 5-coordinate geometry to one N1+ and four Cl1- atoms. The Fe–N bond length is 1.52 Å. There are a spread of Fe–Cl bond distances ranging from 2.17–2.22 Å. N1+ is bonded in a single-bond geometry to one Fe2+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe2+ atom. In each N2Cl cluster, N1+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.51 Å. Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent N1+ atoms.},

  doi          = {10.17188/1687952},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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