Materials Data on LiLa(C2O5)2 by Materials Project

doi:10.17188/1757224

Title: Materials Data on LiLa(C2O5)2 by Materials Project

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Abstract

LiLa(C2O5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.53 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.49–3.06 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fifth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longermore »« less

Authors:: The Materials Project

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-1211610

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(C2O5)2; C-La-Li-O

OSTI Identifier:: 1757224

DOI:: https://doi.org/10.17188/1757224

Citation Formats


                    The Materials Project. Materials Data on LiLa(C2O5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1757224.

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                    The Materials Project. Materials Data on LiLa(C2O5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1757224

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                    The Materials Project. 2020.  
"Materials Data on LiLa(C2O5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1757224.  https://www.osti.gov/servlets/purl/1757224. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1757224,

  title        = {Materials Data on LiLa(C2O5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiLa(C2O5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.53 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.49–3.06 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fifth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, and one O2- atom. The O–O bond length is 1.23 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one C4+ atom.},

  doi          = {10.17188/1757224},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1757224

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