Materials Data on Zr(SeCl6)2 by Materials Project

doi:10.17188/1275766

Title: Materials Data on Zr(SeCl6)2 by Materials Project

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Abstract

Zr(SeCl6)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share corners with two equivalent SeCl6 octahedra and edges with two equivalent SeCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Zr–Cl bond distances ranging from 2.47–2.52 Å. Se4+ is bonded to six Cl1- atoms to form distorted SeCl6 octahedra that share a cornercorner with one ZrCl6 octahedra and an edgeedge with one ZrCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Se–Cl bond distances ranging from 2.19–2.96 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Zr4+ and one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Zr4+ and one Se4+more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-570544

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(SeCl6)2; Cl-Se-Zr

OSTI Identifier:: 1275766

DOI:: https://doi.org/10.17188/1275766

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                    The Materials Project. Materials Data on Zr(SeCl6)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275766.

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                    The Materials Project. Materials Data on Zr(SeCl6)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275766

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                    The Materials Project. 2020.  
"Materials Data on Zr(SeCl6)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275766.  https://www.osti.gov/servlets/purl/1275766. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1275766,

  title        = {Materials Data on Zr(SeCl6)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr(SeCl6)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share corners with two equivalent SeCl6 octahedra and edges with two equivalent SeCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Zr–Cl bond distances ranging from 2.47–2.52 Å. Se4+ is bonded to six Cl1- atoms to form distorted SeCl6 octahedra that share a cornercorner with one ZrCl6 octahedra and an edgeedge with one ZrCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Se–Cl bond distances ranging from 2.19–2.96 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zr4+ and one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Zr4+ and one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Zr4+ and one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom.},

  doi          = {10.17188/1275766},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1275766

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