Materials Data on RbZr6CCl15 by Materials Project

doi:10.17188/1274154

Title: Materials Data on RbZr6CCl15 by Materials Project

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Abstract

RbZr6CCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.46–3.60 Å. There are five inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–C bond length is 2.31 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.69 Å. In the second Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–C bond length is 2.27 Å. There are four shorter (2.54 Å) and one longer (2.72 Å) Zr–Cl bond lengths. In the third Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–41°. The Zr–C bond length is 2.28 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.78 Å. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-567966

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; RbZr6CCl15; C-Cl-Rb-Zr

OSTI Identifier:: 1274154

DOI:: https://doi.org/10.17188/1274154

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                    The Materials Project. Materials Data on RbZr6CCl15 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274154.

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                    The Materials Project. Materials Data on RbZr6CCl15 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274154

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                    The Materials Project. 2020.  
"Materials Data on RbZr6CCl15 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274154.  https://www.osti.gov/servlets/purl/1274154. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1274154,

  title        = {Materials Data on RbZr6CCl15 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbZr6CCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.46–3.60 Å. There are five inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–C bond length is 2.31 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.69 Å. In the second Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–C bond length is 2.27 Å. There are four shorter (2.54 Å) and one longer (2.72 Å) Zr–Cl bond lengths. In the third Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–41°. The Zr–C bond length is 2.28 Å. There are a spread of Zr–Cl bond distances ranging from 2.54–2.78 Å. In the fourth Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. The Zr–C bond length is 2.31 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.69 Å. In the fifth Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–C bond length is 2.27 Å. There are four shorter (2.56 Å) and one longer (2.71 Å) Zr–Cl bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in an octahedral geometry to six Zr3+ atoms. In the second C4- site, C4- is bonded in an octahedral geometry to six Zr3+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Rb1+ and two Zr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Zr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Rb1+ and two Zr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Zr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Rb1+ and two Zr3+ atoms. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr3+ atoms. In the eighth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Zr3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb1+ and two equivalent Zr3+ atoms.},

  doi          = {10.17188/1274154},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1274154

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