Materials Data on Nd2AlNO3 by Materials Project

doi:10.17188/1267201

Title: Materials Data on Nd2AlNO3 by Materials Project

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Abstract

Nd2AlO3N is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The Nd–N bond length is 2.37 Å. There are four shorter (2.55 Å) and four longer (2.66 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to four equivalent N3- and five O2- atoms. All Nd–N bond lengths are 2.66 Å. There are one shorter (2.39 Å) and four longer (2.66 Å) Nd–O bond lengths. Al3+ is bonded to one N3- and five O2- atoms to form corner-sharing AlNO5 octahedra. The corner-sharing octahedral tilt angles are 10°. The Al–N bond length is 2.02 Å. There are four shorter (1.87 Å) and one longer (2.17 Å) Al–O bond lengths. N3- is bonded to five Nd3+ and one Al3+ atom to form distorted NNd5Al octahedra that share a cornercorner with one ONd5Al octahedra, corners with four equivalent NNd5Al octahedra, edges with four equivalent NNd5Al octahedra, and edges with four equivalent ONd5Al octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two inequivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-546679

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; Nd2AlNO3; Al-N-Nd-O

OSTI Identifier:: 1267201

DOI:: https://doi.org/10.17188/1267201

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                    The Materials Project. Materials Data on Nd2AlNO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267201.

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                    The Materials Project. Materials Data on Nd2AlNO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267201

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                    The Materials Project. 2020.  
"Materials Data on Nd2AlNO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267201.  https://www.osti.gov/servlets/purl/1267201. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1267201,

  title        = {Materials Data on Nd2AlNO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd2AlO3N is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The Nd–N bond length is 2.37 Å. There are four shorter (2.55 Å) and four longer (2.66 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to four equivalent N3- and five O2- atoms. All Nd–N bond lengths are 2.66 Å. There are one shorter (2.39 Å) and four longer (2.66 Å) Nd–O bond lengths. Al3+ is bonded to one N3- and five O2- atoms to form corner-sharing AlNO5 octahedra. The corner-sharing octahedral tilt angles are 10°. The Al–N bond length is 2.02 Å. There are four shorter (1.87 Å) and one longer (2.17 Å) Al–O bond lengths. N3- is bonded to five Nd3+ and one Al3+ atom to form distorted NNd5Al octahedra that share a cornercorner with one ONd5Al octahedra, corners with four equivalent NNd5Al octahedra, edges with four equivalent NNd5Al octahedra, and edges with four equivalent ONd5Al octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Nd3+ and one Al3+ atom to form distorted ONd5Al octahedra that share a cornercorner with one NNd5Al octahedra, corners with four equivalent ONd5Al octahedra, edges with four equivalent NNd5Al octahedra, and edges with four equivalent ONd5Al octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Nd3+ and two equivalent Al3+ atoms.},

  doi          = {10.17188/1267201},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1267201

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