Materials Data on SrNd3AlCuO8 by Materials Project

doi:10.17188/1753160

Title: Materials Data on SrNd3AlCuO8 by Materials Project

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Abstract

SrNd3CuAlO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.71 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.73 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.26–2.73 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.73 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cu–O bond distances ranging from 1.93–2.42 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Al–O bondmore »« less

Authors:: The Materials Project

Publication Date:: Mon May 04 00:00:00 EDT 2020

Other Number(s):: mp-1218168

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; SrNd3AlCuO8; Al-Cu-Nd-O-Sr

OSTI Identifier:: 1753160

DOI:: https://doi.org/10.17188/1753160

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                    The Materials Project. Materials Data on SrNd3AlCuO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753160.

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                    The Materials Project. Materials Data on SrNd3AlCuO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1753160

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                    The Materials Project. 2020.  
"Materials Data on SrNd3AlCuO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1753160.  https://www.osti.gov/servlets/purl/1753160. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1753160,

  title        = {Materials Data on SrNd3AlCuO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrNd3CuAlO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.71 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.73 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.26–2.73 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.73 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cu–O bond distances ranging from 1.93–2.42 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Al–O bond distances ranging from 1.84–2.20 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Nd3+ and one Cu2+ atom. In the second O2- site, O2- is bonded to one Sr2+, four Nd3+, and one Al3+ atom to form distorted OSrNd4Al octahedra that share corners with five OSrNd4Al octahedra and edges with two equivalent OSr2Nd3Al octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three Nd3+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OSr2Nd3Al octahedra. The corner-sharing octahedra tilt angles range from 0–17°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three Nd3+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, three Nd3+, one Cu2+, and one Al3+ atom.},

  doi          = {10.17188/1753160},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon May 04 00:00:00 EDT 2020},

  month        = {Mon May 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1753160

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