Materials Data on K4Re2Cl10O by Materials Project

doi:10.17188/1269785

Title: Materials Data on K4Re2Cl10O by Materials Project

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Abstract

K4Re2OCl10 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 ReCl5O octahedra. There are eight shorter (3.55 Å) and four longer (3.59 Å) K–Cl bond lengths. Re4+ is bonded to one O2- and five Cl1- atoms to form ReCl5O octahedra that share a cornercorner with one ReCl5O octahedra and faces with four equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. The Re–O bond length is 1.86 Å. There are four shorter (2.41 Å) and one longer (2.42 Å) Re–Cl bond lengths. O2- is bonded in a linear geometry to two equivalent Re4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Re4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bondmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-557320

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; K4Re2Cl10O; Cl-K-O-Re

OSTI Identifier:: 1269785

DOI:: https://doi.org/10.17188/1269785

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                    The Materials Project. Materials Data on K4Re2Cl10O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269785.

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                    The Materials Project. Materials Data on K4Re2Cl10O by Materials Project.  United States.  doi:https://doi.org/10.17188/1269785

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                    The Materials Project. 2020.  
"Materials Data on K4Re2Cl10O by Materials Project".  United States.  doi:https://doi.org/10.17188/1269785.  https://www.osti.gov/servlets/purl/1269785. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1269785,

  title        = {Materials Data on K4Re2Cl10O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K4Re2OCl10 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 ReCl5O octahedra. There are eight shorter (3.55 Å) and four longer (3.59 Å) K–Cl bond lengths. Re4+ is bonded to one O2- and five Cl1- atoms to form ReCl5O octahedra that share a cornercorner with one ReCl5O octahedra and faces with four equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. The Re–O bond length is 1.86 Å. There are four shorter (2.41 Å) and one longer (2.42 Å) Re–Cl bond lengths. O2- is bonded in a linear geometry to two equivalent Re4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Re4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Re4+ atom.},

  doi          = {10.17188/1269785},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1269785

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