Materials Data on K2RuCl5O by Materials Project

doi:10.17188/1705945

Title: Materials Data on K2RuCl5O by Materials Project

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Abstract

K2RuOCl5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All K–Cl bond lengths are 3.24 Å. In the second K1+ site, K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with four equivalent KCl12 cuboctahedra, faces with four equivalent KCl12 cuboctahedra, and faces with four equivalent RuCl5O octahedra. There are eight shorter (3.53 Å) and four longer (3.67 Å) K–Cl bond lengths. Ru5+ is bonded to one O2- and five Cl1- atoms to form RuCl5O octahedra that share a cornercorner with one RuCl5O octahedra and faces with four equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. The Ru–O bond length is 1.80 Å. There are one shorter (2.34 Å) and four longer (2.40 Å) Ru–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ru5+ atoms. In the second O2- site, O2- is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All O–Cl bond lengths are 3.39 Å. Theremore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1105999

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; K2RuCl5O; Cl-K-O-Ru

OSTI Identifier:: 1705945

DOI:: https://doi.org/10.17188/1705945

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                    The Materials Project. Materials Data on K2RuCl5O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1705945.

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                    The Materials Project. Materials Data on K2RuCl5O by Materials Project.  United States.  doi:https://doi.org/10.17188/1705945

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                    The Materials Project. 2020.  
"Materials Data on K2RuCl5O by Materials Project".  United States.  doi:https://doi.org/10.17188/1705945.  https://www.osti.gov/servlets/purl/1705945. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1705945,

  title        = {Materials Data on K2RuCl5O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2RuOCl5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All K–Cl bond lengths are 3.24 Å. In the second K1+ site, K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with four equivalent KCl12 cuboctahedra, faces with four equivalent KCl12 cuboctahedra, and faces with four equivalent RuCl5O octahedra. There are eight shorter (3.53 Å) and four longer (3.67 Å) K–Cl bond lengths. Ru5+ is bonded to one O2- and five Cl1- atoms to form RuCl5O octahedra that share a cornercorner with one RuCl5O octahedra and faces with four equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. The Ru–O bond length is 1.80 Å. There are one shorter (2.34 Å) and four longer (2.40 Å) Ru–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ru5+ atoms. In the second O2- site, O2- is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All O–Cl bond lengths are 3.39 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Ru5+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+, one Ru5+, and one O2- atom.},

  doi          = {10.17188/1705945},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1705945

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