Materials Data on Ba2PdO3 by Materials Project

doi:10.17188/1203703

Title: Materials Data on Ba2PdO3 by Materials Project

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Abstract

Ba2PdO3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded to seven O2- atoms to form a mixture of distorted face, edge, and corner-sharing BaO7 pentagonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.69–2.85 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.09 Å) Pd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Pd2+ atoms to form OBa4Pd2 octahedra that share corners with fourteen OBa4Pd2 octahedra, edges with two equivalent OBa4Pd2 octahedra, and faces with four equivalent OBa5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one Pd2+ atom to form OBa5Pd octahedra that share corners with eleven OBa4Pd2 octahedra, edges with eight equivalent OBa5Pd octahedra, and faces with two equivalent OBa4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-29352

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; Ba2PdO3; Ba-O-Pd

OSTI Identifier:: 1203703

DOI:: https://doi.org/10.17188/1203703

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                    The Materials Project. Materials Data on Ba2PdO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203703.

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                    The Materials Project. Materials Data on Ba2PdO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203703

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                    The Materials Project. 2020.  
"Materials Data on Ba2PdO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203703.  https://www.osti.gov/servlets/purl/1203703. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1203703,

  title        = {Materials Data on Ba2PdO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2PdO3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded to seven O2- atoms to form a mixture of distorted face, edge, and corner-sharing BaO7 pentagonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.69–2.85 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.09 Å) Pd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Pd2+ atoms to form OBa4Pd2 octahedra that share corners with fourteen OBa4Pd2 octahedra, edges with two equivalent OBa4Pd2 octahedra, and faces with four equivalent OBa5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one Pd2+ atom to form OBa5Pd octahedra that share corners with eleven OBa4Pd2 octahedra, edges with eight equivalent OBa5Pd octahedra, and faces with two equivalent OBa4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°.},

  doi          = {10.17188/1203703},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1203703

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