Materials Data on Ba2PbO4 by Materials Project

doi:10.17188/1195247

Title: Materials Data on Ba2PbO4 by Materials Project

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Abstract

Ba2PbO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.12 Å. Pb4+ is bonded to six O2- atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.19 Å) and four longer (2.20 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ba2+ and one Pb4+ atom to form distorted OBa5Pb octahedra that share corners with seventeen OBa5Pb octahedra, edges with eight equivalent OBa5Pb octahedra, and faces with four equivalent OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Pb4+ atoms to form OBa4Pb2 octahedra that share corners with fourteen OBa5Pb octahedra, edges with two equivalent OBa4Pb2 octahedra, and faces with eight OBa5Pb octahedra. The corner-sharing octahedra tilt angles range from 0–54°.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-20098

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; Ba2PbO4; Ba-O-Pb

OSTI Identifier:: 1195247

DOI:: https://doi.org/10.17188/1195247

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                    The Materials Project. Materials Data on Ba2PbO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1195247.

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                    The Materials Project. Materials Data on Ba2PbO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1195247

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                    The Materials Project. 2020.  
"Materials Data on Ba2PbO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1195247.  https://www.osti.gov/servlets/purl/1195247. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1195247,

  title        = {Materials Data on Ba2PbO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2PbO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.12 Å. Pb4+ is bonded to six O2- atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.19 Å) and four longer (2.20 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ba2+ and one Pb4+ atom to form distorted OBa5Pb octahedra that share corners with seventeen OBa5Pb octahedra, edges with eight equivalent OBa5Pb octahedra, and faces with four equivalent OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Pb4+ atoms to form OBa4Pb2 octahedra that share corners with fourteen OBa5Pb octahedra, edges with two equivalent OBa4Pb2 octahedra, and faces with eight OBa5Pb octahedra. The corner-sharing octahedra tilt angles range from 0–54°.},

  doi          = {10.17188/1195247},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1195247

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