Materials Data on Li3H6Ir by Materials Project

doi:10.17188/1287522

Title: Materials Data on Li3H6Ir by Materials Project

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Abstract

Li3IrH6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Li–H bond distances ranging from 2.05–2.23 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four H1- atoms. There are a spread of Li–H bond distances ranging from 1.89–2.12 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three H1- atoms. There is one shorter (1.87 Å) and two longer (2.01 Å) Li–H bond length. Ir3+ is bonded in an octahedral geometry to six H1- atoms. There are a spread of Ir–H bond distances ranging from 1.66–1.68 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a 3-coordinate geometry to two Li1+ and one Ir3+ atom. In the second H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Li1+ and one Ir3+ atom. In the third H1- site, H1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Ir3+ atom. In the fourth H1- site, H1- ismore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-722890

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; Li3H6Ir; H-Ir-Li

OSTI Identifier:: 1287522

DOI:: https://doi.org/10.17188/1287522

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                    The Materials Project. Materials Data on Li3H6Ir by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287522.

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                    The Materials Project. Materials Data on Li3H6Ir by Materials Project.  United States.  doi:https://doi.org/10.17188/1287522

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                    The Materials Project. 2020.  
"Materials Data on Li3H6Ir by Materials Project".  United States.  doi:https://doi.org/10.17188/1287522.  https://www.osti.gov/servlets/purl/1287522. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1287522,

  title        = {Materials Data on Li3H6Ir by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li3IrH6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Li–H bond distances ranging from 2.05–2.23 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four H1- atoms. There are a spread of Li–H bond distances ranging from 1.89–2.12 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three H1- atoms. There is one shorter (1.87 Å) and two longer (2.01 Å) Li–H bond length. Ir3+ is bonded in an octahedral geometry to six H1- atoms. There are a spread of Ir–H bond distances ranging from 1.66–1.68 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a 3-coordinate geometry to two Li1+ and one Ir3+ atom. In the second H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Li1+ and one Ir3+ atom. In the third H1- site, H1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Ir3+ atom. In the fourth H1- site, H1- is bonded in a 2-coordinate geometry to two Li1+ and one Ir3+ atom.},

  doi          = {10.17188/1287522},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1287522

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