Materials Data on Zr6BCl14 by Materials Project

doi:10.17188/1203708

Title: Materials Data on Zr6BCl14 by Materials Project

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Abstract

Zr6Cl14B crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Zr+2.83+ sites. In the first Zr+2.83+ site, Zr+2.83+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–B bond length is 2.31 Å. There are four shorter (2.54 Å) and one longer (2.97 Å) Zr–Cl bond lengths. In the second Zr+2.83+ site, Zr+2.83+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–B bond length is 2.37 Å. There are a spread of Zr–Cl bond distances ranging from 2.52–2.67 Å. B3- is bonded in an octahedral geometry to six Zr+2.83+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Zr+2.83+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr+2.83+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Zr+2.83+ atoms. In the fourth Cl1- site, Cl1- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-29358

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; Zr6BCl14; B-Cl-Zr

OSTI Identifier:: 1203708

DOI:: https://doi.org/10.17188/1203708

Citation Formats


                    The Materials Project. Materials Data on Zr6BCl14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203708.

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                    The Materials Project. Materials Data on Zr6BCl14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203708

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                    The Materials Project. 2020.  
"Materials Data on Zr6BCl14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203708.  https://www.osti.gov/servlets/purl/1203708. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1203708,

  title        = {Materials Data on Zr6BCl14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr6Cl14B crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Zr+2.83+ sites. In the first Zr+2.83+ site, Zr+2.83+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–B bond length is 2.31 Å. There are four shorter (2.54 Å) and one longer (2.97 Å) Zr–Cl bond lengths. In the second Zr+2.83+ site, Zr+2.83+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–B bond length is 2.37 Å. There are a spread of Zr–Cl bond distances ranging from 2.52–2.67 Å. B3- is bonded in an octahedral geometry to six Zr+2.83+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Zr+2.83+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr+2.83+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Zr+2.83+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Zr+2.83+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr+2.83+ atoms.},

  doi          = {10.17188/1203708},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1203708

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