Materials Data on Zr(Se2Cl3)2 by Materials Project

doi:10.17188/1204538

Title: Materials Data on Zr(Se2Cl3)2 by Materials Project

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Abstract

Zr(SeCl3)2(Se)2 crystallizes in the orthorhombic Pccn space group. The structure is one-dimensional and consists of eight selenium molecules and two Zr(SeCl3)2 ribbons oriented in the (1, 1, 0) direction. In each Zr(SeCl3)2 ribbon, Zr2+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.45 Å) and four longer (2.52 Å) Zr–Cl bond lengths. Se1+ is bonded in a bent 120 degrees geometry to two Cl1- atoms. There are one shorter (2.97 Å) and one longer (2.99 Å) Se–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr2+ and one Se1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr2+ and one Se1+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-30113

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; Zr(Se2Cl3)2; Cl-Se-Zr

OSTI Identifier:: 1204538

DOI:: https://doi.org/10.17188/1204538

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                    The Materials Project. Materials Data on Zr(Se2Cl3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204538.

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                    The Materials Project. Materials Data on Zr(Se2Cl3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204538

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                    The Materials Project. 2020.  
"Materials Data on Zr(Se2Cl3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204538.  https://www.osti.gov/servlets/purl/1204538. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1204538,

  title        = {Materials Data on Zr(Se2Cl3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr(SeCl3)2(Se)2 crystallizes in the orthorhombic Pccn space group. The structure is one-dimensional and consists of eight selenium molecules and two Zr(SeCl3)2 ribbons oriented in the (1, 1, 0) direction. In each Zr(SeCl3)2 ribbon, Zr2+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.45 Å) and four longer (2.52 Å) Zr–Cl bond lengths. Se1+ is bonded in a bent 120 degrees geometry to two Cl1- atoms. There are one shorter (2.97 Å) and one longer (2.99 Å) Se–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr2+ and one Se1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr2+ and one Se1+ atom.},

  doi          = {10.17188/1204538},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1204538

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