Materials Data on LiGd(C2O5)2 by Materials Project

doi:10.17188/1740722

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

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Abstract

LiGd(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 2.06–2.46 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.53 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 1.26 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:: 2020-04-30

Other Number(s):: mp-1212087

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; LiGd(C2O5)2; C-Gd-Li-O

OSTI Identifier:: 1740722

DOI:: https://doi.org/10.17188/1740722

Citation Formats


                    The Materials Project. Materials Data on LiGd(C2O5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740722.

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                    The Materials Project. Materials Data on LiGd(C2O5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740722

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                    The Materials Project. 2020.  
"Materials Data on LiGd(C2O5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740722.  https://www.osti.gov/servlets/purl/1740722. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1740722,

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

  author       = {The Materials Project},

  abstractNote = {LiGd(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 2.06–2.46 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.53 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 1.26 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 (1.27 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 Gd3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Gd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ 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 Gd3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Gd3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Gd3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Gd3+, 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 Gd3+ and one C4+ atom.},

  doi          = {10.17188/1740722},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1740722

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