Materials Data on Ba2NdAlO5 by Materials Project

doi:10.17188/1268730

Title: Materials Data on Ba2NdAlO5 by Materials Project

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Abstract

Ba2NdAlO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.26 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.21 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with two equivalent NdO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Nd–O bond distances ranging from 2.31–2.53 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 16–65°. There is three shorter (1.79 Å) and one longer (1.80 Å) Al–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Nd3+ atoms to form distorted face-sharing OBa4Nd2 octahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-555284

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; Ba2NdAlO5; Al-Ba-Nd-O

OSTI Identifier:: 1268730

DOI:: https://doi.org/10.17188/1268730

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                    The Materials Project. Materials Data on Ba2NdAlO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268730.

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                    The Materials Project. Materials Data on Ba2NdAlO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268730

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                    The Materials Project. 2020.  
"Materials Data on Ba2NdAlO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268730.  https://www.osti.gov/servlets/purl/1268730. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1268730,

  title        = {Materials Data on Ba2NdAlO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2NdAlO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.26 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.21 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with two equivalent NdO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Nd–O bond distances ranging from 2.31–2.53 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 16–65°. There is three shorter (1.79 Å) and one longer (1.80 Å) Al–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Nd3+ atoms to form distorted face-sharing OBa4Nd2 octahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Nd3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Nd3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Nd3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Nd3+, and one Al3+ atom.},

  doi          = {10.17188/1268730},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1268730

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