Materials Data on LiMoH6NO5 by Materials Project

doi:10.17188/1288249

Title: Materials Data on LiMoH6NO5 by Materials Project

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Abstract

LiMoH3O5NH3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight ammonia molecules and two LiMoH3O5 sheets oriented in the (0, 0, 1) direction. In each LiMoH3O5 sheet, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.75–1.90 Å. There are three 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 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one H1+ atom. In themore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-744517

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; LiMoH6NO5; H-Li-Mo-N-O

OSTI Identifier:: 1288249

DOI:: https://doi.org/10.17188/1288249

Citation Formats


                    The Materials Project. Materials Data on LiMoH6NO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288249.

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                    The Materials Project. Materials Data on LiMoH6NO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288249

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                    The Materials Project. 2020.  
"Materials Data on LiMoH6NO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288249.  https://www.osti.gov/servlets/purl/1288249. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1288249,

  title        = {Materials Data on LiMoH6NO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiMoH3O5NH3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight ammonia molecules and two LiMoH3O5 sheets oriented in the (0, 0, 1) direction. In each LiMoH3O5 sheet, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.75–1.90 Å. There are three 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 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo6+ atom.},

  doi          = {10.17188/1288249},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1288249

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