Materials Data on NdN2Cl5 by Materials Project

doi:10.17188/1728358

Title: Materials Data on NdN2Cl5 by Materials Project

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Abstract

NdCl4N2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four N2Cl clusters and one NdCl4 framework. In each N2Cl cluster, N1+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.53 Å. Cl1- is bonded in a bent 120 degrees geometry to two equivalent N1+ atoms. In the NdCl4 framework, Nd3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and corner-sharing NdCl7 pentagonal bipyramids. There are a spread of Nd–Cl bond distances ranging from 2.62–3.35 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nd3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nd3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nd3+ atoms.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1210334

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; NdN2Cl5; Cl-N-Nd

OSTI Identifier:: 1728358

DOI:: https://doi.org/10.17188/1728358

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                    The Materials Project. Materials Data on NdN2Cl5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1728358.

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                    The Materials Project. Materials Data on NdN2Cl5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1728358

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                    The Materials Project. 2019.  
"Materials Data on NdN2Cl5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1728358.  https://www.osti.gov/servlets/purl/1728358. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1728358,

  title        = {Materials Data on NdN2Cl5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NdCl4N2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four N2Cl clusters and one NdCl4 framework. In each N2Cl cluster, N1+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.53 Å. Cl1- is bonded in a bent 120 degrees geometry to two equivalent N1+ atoms. In the NdCl4 framework, Nd3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and corner-sharing NdCl7 pentagonal bipyramids. There are a spread of Nd–Cl bond distances ranging from 2.62–3.35 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nd3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nd3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nd3+ atoms.},

  doi          = {10.17188/1728358},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1728358

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