Materials Data on Ho5RuI7 by Materials Project

doi:10.17188/1681619

Title: Materials Data on Ho5RuI7 by Materials Project

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Abstract

Ho5RuI7 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded to three equivalent Ru and three equivalent I atoms to form edge-sharing HoRu3I3 octahedra. All Ho–Ru bond lengths are 2.80 Å. All Ho–I bond lengths are 3.29 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to one Ru and five I atoms. The Ho–Ru bond length is 2.68 Å. There are a spread of Ho–I bond distances ranging from 3.15–3.49 Å. In the third Ho site, Ho is bonded to six I atoms to form edge-sharing HoI6 octahedra. There are three shorter (3.07 Å) and three longer (3.08 Å) Ho–I bond lengths. Ru is bonded to six Ho atoms to form edge-sharing RuHo6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three Ho atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three equivalent Ho atoms. In the third I site, I is bonded in a distorted see-saw-like geometry to four Ho atoms.

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1202510

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; Ho5RuI7; Ho-I-Ru

OSTI Identifier:: 1681619

DOI:: https://doi.org/10.17188/1681619

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                    The Materials Project. Materials Data on Ho5RuI7 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1681619.

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                    The Materials Project. Materials Data on Ho5RuI7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1681619

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                    The Materials Project. 2019.  
"Materials Data on Ho5RuI7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1681619.  https://www.osti.gov/servlets/purl/1681619. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1681619,

  title        = {Materials Data on Ho5RuI7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ho5RuI7 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded to three equivalent Ru and three equivalent I atoms to form edge-sharing HoRu3I3 octahedra. All Ho–Ru bond lengths are 2.80 Å. All Ho–I bond lengths are 3.29 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to one Ru and five I atoms. The Ho–Ru bond length is 2.68 Å. There are a spread of Ho–I bond distances ranging from 3.15–3.49 Å. In the third Ho site, Ho is bonded to six I atoms to form edge-sharing HoI6 octahedra. There are three shorter (3.07 Å) and three longer (3.08 Å) Ho–I bond lengths. Ru is bonded to six Ho atoms to form edge-sharing RuHo6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three Ho atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three equivalent Ho atoms. In the third I site, I is bonded in a distorted see-saw-like geometry to four Ho atoms.},

  doi          = {10.17188/1681619},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1681619

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