Materials Data on LiLa(MoO4)2 by Materials Project

doi:10.17188/1288216

Title: Materials Data on LiLa(MoO4)2 by Materials Project

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Abstract

LiLa(MoO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with five MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.38 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.85 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent LiO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent LiO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one La3+, and one Mo6+ atom. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-744260

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; LiLa(MoO4)2; La-Li-Mo-O

OSTI Identifier:: 1288216

DOI:: https://doi.org/10.17188/1288216

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                    The Materials Project. Materials Data on LiLa(MoO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288216.

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                    The Materials Project. Materials Data on LiLa(MoO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288216

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                    The Materials Project. 2020.  
"Materials Data on LiLa(MoO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288216.  https://www.osti.gov/servlets/purl/1288216. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1288216,

  title        = {Materials Data on LiLa(MoO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiLa(MoO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with five MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.38 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.85 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent LiO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent LiO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one La3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent La3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one Mo6+ atom.},

  doi          = {10.17188/1288216},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1288216

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