Materials Data on LaN2Cl5 by Materials Project

doi:10.17188/1711969

Title: Materials Data on LaN2Cl5 by Materials Project

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Abstract

LaCl3N2Cl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four nitrogen molecules; two Cl2 ribbons oriented in the (0, 1, 0) direction; and two LaCl3 ribbons oriented in the (1, 0, 0) direction. In each Cl2 ribbon, there are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cl1- atoms. There are one shorter (2.02 Å) and one longer (2.91 Å) Cl–Cl bond lengths. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cl1- atoms. In each LaCl3 ribbon, La3+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.63–2.88 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1213500

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; LaN2Cl5; Cl-La-N

OSTI Identifier:: 1711969

DOI:: https://doi.org/10.17188/1711969

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                    The Materials Project. Materials Data on LaN2Cl5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711969.

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                    The Materials Project. Materials Data on LaN2Cl5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711969

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                    The Materials Project. 2020.  
"Materials Data on LaN2Cl5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711969.  https://www.osti.gov/servlets/purl/1711969. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1711969,

  title        = {Materials Data on LaN2Cl5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LaCl3N2Cl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four nitrogen molecules; two Cl2 ribbons oriented in the (0, 1, 0) direction; and two LaCl3 ribbons oriented in the (1, 0, 0) direction. In each Cl2 ribbon, there are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cl1- atoms. There are one shorter (2.02 Å) and one longer (2.91 Å) Cl–Cl bond lengths. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cl1- atoms. In each LaCl3 ribbon, La3+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.63–2.88 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom.},

  doi          = {10.17188/1711969},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1711969

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