Materials Data on Li3H24Ru(ClO2)6 by Materials Project

doi:10.17188/1758485

Title: Materials Data on Li3H24Ru(ClO2)6 by Materials Project

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Abstract

(Li(H2O)4)3RuCl6 is Tungsten Carbide-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ruthenium(6+) hexachloride molecules and four Li(H2O)4 clusters. In each Li(H2O)4 cluster, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form face-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.16–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form face-sharing LiO6 octahedra. There are two shorter (2.14 Å) and four longer (2.16 Å) Li–O bond lengths. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+more »« less

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1182039

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; Li3H24Ru(ClO2)6; Cl-H-Li-O-Ru

OSTI Identifier:: 1758485

DOI:: https://doi.org/10.17188/1758485

Citation Formats


                    The Materials Project. Materials Data on Li3H24Ru(ClO2)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1758485.

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                    The Materials Project. Materials Data on Li3H24Ru(ClO2)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1758485

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                    The Materials Project. 2020.  
"Materials Data on Li3H24Ru(ClO2)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1758485.  https://www.osti.gov/servlets/purl/1758485. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1758485,

  title        = {Materials Data on Li3H24Ru(ClO2)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Li(H2O)4)3RuCl6 is Tungsten Carbide-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ruthenium(6+) hexachloride molecules and four Li(H2O)4 clusters. In each Li(H2O)4 cluster, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form face-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.16–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form face-sharing LiO6 octahedra. There are two shorter (2.14 Å) and four longer (2.16 Å) Li–O bond lengths. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Li1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Li1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Li1+ and two H1+ atoms.},

  doi          = {10.17188/1758485},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1758485

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