Materials Data on Zr6NCl15 by Materials Project

doi:10.17188/1263304

Title: Materials Data on Zr6NCl15 by Materials Project

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Abstract

Zr6NCl15 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Zr3+ is bonded to one N3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. The Zr–N bond length is 2.29 Å. There are a spread of Zr–Cl bond distances ranging from 2.53–2.65 Å. N3- is bonded in an octahedral geometry to six equivalent Zr3+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Zr3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms.

Authors:: The Materials Project

Publication Date:: Sat Mar 08 00:00:00 EST 2014

Other Number(s):: mp-531184

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; Zr6NCl15; Cl-N-Zr

OSTI Identifier:: 1263304

DOI:: https://doi.org/10.17188/1263304

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                    The Materials Project. Materials Data on Zr6NCl15 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1263304.

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                    The Materials Project. Materials Data on Zr6NCl15 by Materials Project.  United States.  doi:https://doi.org/10.17188/1263304

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                    The Materials Project. 2014.  
"Materials Data on Zr6NCl15 by Materials Project".  United States.  doi:https://doi.org/10.17188/1263304.  https://www.osti.gov/servlets/purl/1263304. Pub date:Sat Mar 08 00:00:00 EST 2014

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@article{osti_1263304,

  title        = {Materials Data on Zr6NCl15 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr6NCl15 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Zr3+ is bonded to one N3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. The Zr–N bond length is 2.29 Å. There are a spread of Zr–Cl bond distances ranging from 2.53–2.65 Å. N3- is bonded in an octahedral geometry to six equivalent Zr3+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Zr3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms.},

  doi          = {10.17188/1263304},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Mar 08 00:00:00 EST 2014},

  month        = {Sat Mar 08 00:00:00 EST 2014}

}

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DOI: https://doi.org/10.17188/1263304

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