Materials Data on Ba2Ca(PdO2)3 by Materials Project

doi:10.17188/1192475

Title: Materials Data on Ba2Ca(PdO2)3 by Materials Project

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Abstract

Ba2Ca(PdO2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (2.83 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to six O2- atoms. There are four shorter (2.87 Å) and two longer (3.26 Å) Ba–O bond lengths. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.39 Å) and two longer (2.46 Å) Ca–O bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Pd–O bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ba2+, one Ca2+, and two Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2CaPd2 squaremore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-17380

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; Ba2Ca(PdO2)3; Ba-Ca-O-Pd

OSTI Identifier:: 1192475

DOI:: https://doi.org/10.17188/1192475

Citation Formats


                    The Materials Project. Materials Data on Ba2Ca(PdO2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192475.

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                    The Materials Project. Materials Data on Ba2Ca(PdO2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192475

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                    The Materials Project. 2020.  
"Materials Data on Ba2Ca(PdO2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192475.  https://www.osti.gov/servlets/purl/1192475. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1192475,

  title        = {Materials Data on Ba2Ca(PdO2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2Ca(PdO2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (2.83 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to six O2- atoms. There are four shorter (2.87 Å) and two longer (3.26 Å) Ba–O bond lengths. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.39 Å) and two longer (2.46 Å) Ca–O bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Pd–O bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ba2+, one Ca2+, and two Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2CaPd2 square pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Ca2+, and two equivalent Pd2+ atoms.},

  doi          = {10.17188/1192475},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1192475

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