Materials Data on Li2PdO3 by Materials Project

doi:10.17188/1291649

Title: Materials Data on Li2PdO3 by Materials Project

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Abstract

Li2PdO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent PdO6 octahedra, edges with four equivalent PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are two shorter (2.08 Å) and four longer (2.20 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent PdO6 octahedra, edges with four equivalent PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent PdO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (2.13 Å) and two longer (2.14more »« less

Authors:: The Materials Project

Publication Date:: Sat May 09 00:00:00 EDT 2020

Other Number(s):: mp-760483

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; Li2PdO3; Li-O-Pd

OSTI Identifier:: 1291649

DOI:: https://doi.org/10.17188/1291649

Citation Formats


                    The Materials Project. Materials Data on Li2PdO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291649.

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                    The Materials Project. Materials Data on Li2PdO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291649

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                    The Materials Project. 2020.  
"Materials Data on Li2PdO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291649.  https://www.osti.gov/servlets/purl/1291649. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1291649,

  title        = {Materials Data on Li2PdO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2PdO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent PdO6 octahedra, edges with four equivalent PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are two shorter (2.08 Å) and four longer (2.20 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent PdO6 octahedra, edges with four equivalent PdO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent PdO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (2.13 Å) and two longer (2.14 Å) Li–O bond lengths. Pd4+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent PdO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (2.04 Å) and two longer (2.05 Å) Pd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Pd4+ atoms to form a mixture of edge and corner-sharing OLi4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Pd4+ atoms to form a mixture of edge and corner-sharing OLi4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.},

  doi          = {10.17188/1291649},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 09 00:00:00 EDT 2020},

  month        = {Sat May 09 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1291649

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