Materials Data on BaNdCo2O5 by Materials Project

doi:10.17188/1200267

Title: Materials Data on BaNdCo2O5 by Materials Project

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Abstract

NdBaCo2O5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent CoO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.80–3.14 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.50 Å) Nd–O bond lengths. Co+2.50+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with five equivalent CoO5 trigonal bipyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.99–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co+2.50+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co+2.50+ atoms to form a mixture of distortedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-24853

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; BaNdCo2O5; Ba-Co-Nd-O

OSTI Identifier:: 1200267

DOI:: https://doi.org/10.17188/1200267

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                    The Materials Project. Materials Data on BaNdCo2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200267.

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                    The Materials Project. Materials Data on BaNdCo2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1200267

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                    The Materials Project. 2020.  
"Materials Data on BaNdCo2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1200267.  https://www.osti.gov/servlets/purl/1200267. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1200267,

  title        = {Materials Data on BaNdCo2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NdBaCo2O5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent CoO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.80–3.14 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.50 Å) Nd–O bond lengths. Co+2.50+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with five equivalent CoO5 trigonal bipyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.99–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co+2.50+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co+2.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1200267},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1200267

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