Materials Data on LiH6IO7 by Materials Project

doi:10.17188/1684546

Title: Materials Data on LiH6IO7 by Materials Project

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Abstract

LiH6O7I crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to five O atoms to form distorted edge-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.16–2.34 Å. There are six inequivalent H sites. In the first H site, H is bonded in a bent 150 degrees geometry to two O atoms. There is one shorter (0.74 Å) and one longer (1.42 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 0.80 Å. In the third H site, H is bonded in a bent 150 degrees geometry to two O atoms. There is one shorter (0.89 Å) and one longer (1.53 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.13 Å. In the fifth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (0.79 Å) and one longer (1.35 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one Omore »« less

Authors:: The Materials Project

Publication Date:: Wed Mar 27 00:00:00 EDT 2019

Other Number(s):: mp-1193954

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; LiH6IO7; H-I-Li-O

OSTI Identifier:: 1684546

DOI:: https://doi.org/10.17188/1684546

Citation Formats


                    The Materials Project. Materials Data on LiH6IO7 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1684546.

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                    The Materials Project. Materials Data on LiH6IO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1684546

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                    The Materials Project. 2019.  
"Materials Data on LiH6IO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1684546.  https://www.osti.gov/servlets/purl/1684546. Pub date:Wed Mar 27 00:00:00 EDT 2019

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@article{osti_1684546,

  title        = {Materials Data on LiH6IO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiH6O7I crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to five O atoms to form distorted edge-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.16–2.34 Å. There are six inequivalent H sites. In the first H site, H is bonded in a bent 150 degrees geometry to two O atoms. There is one shorter (0.74 Å) and one longer (1.42 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 0.80 Å. In the third H site, H is bonded in a bent 150 degrees geometry to two O atoms. There is one shorter (0.89 Å) and one longer (1.53 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.13 Å. In the fifth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (0.79 Å) and one longer (1.35 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.31 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Li, one H, and one I atom. The O–I bond length is 2.00 Å. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Li and two H atoms. In the third O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 2.01 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to one Li, one H, and one I atom. The O–I bond length is 1.80 Å. In the fifth O site, O is bonded in a distorted water-like geometry to two H and one I atom. The O–I bond length is 2.32 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.74 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one Li, one H, and one I atom. The O–I bond length is 2.40 Å. I is bonded in a 4-coordinate geometry to six O atoms.},

  doi          = {10.17188/1684546},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Mar 27 00:00:00 EDT 2019},

  month        = {Wed Mar 27 00:00:00 EDT 2019}

}

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DOI: https://doi.org/10.17188/1684546

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