Materials Data on LiMoO2 by Materials Project

doi:10.17188/1207094

Title: Materials Data on LiMoO2 by Materials Project

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Abstract

LiMoO2 is Caswellsilverite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent MoO6 octahedra, corners with eight equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four equivalent MoO6 octahedra, and faces with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with eight equivalent MoO6 octahedra, edges with two equivalent MoO6 octahedra, edges with four equivalent LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are four shorter (2.18 Å) and two longer (2.19 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Mo3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Mo3+ atoms.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-35899

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; LiMoO2; Li-Mo-O

OSTI Identifier:: 1207094

DOI:: https://doi.org/10.17188/1207094

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                    The Materials Project. Materials Data on LiMoO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207094.

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                    The Materials Project. Materials Data on LiMoO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207094

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                    The Materials Project. 2020.  
"Materials Data on LiMoO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207094.  https://www.osti.gov/servlets/purl/1207094. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1207094,

  title        = {Materials Data on LiMoO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiMoO2 is Caswellsilverite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent MoO6 octahedra, corners with eight equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four equivalent MoO6 octahedra, and faces with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with eight equivalent MoO6 octahedra, edges with two equivalent MoO6 octahedra, edges with four equivalent LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are four shorter (2.18 Å) and two longer (2.19 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Mo3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Mo3+ atoms.},

  doi          = {10.17188/1207094},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1207094

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