Materials Data on CaGdAlO4 by Materials Project

doi:10.17188/1656248

Title: Materials Data on CaGdAlO4 by Materials Project

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Abstract

CaGdAlO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.63 Å. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.63 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Al–O bond distances ranging from 1.85–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, four equivalent Gd3+, and one Al3+ atom to form distorted OCaGd4Al octahedra that share corners with seventeen OCa2Gd2Al2 octahedra, edges with eight OCaGd4Al octahedra, and faces with four equivalent OCa2Gd2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four equivalent Ca2+, one Gd3+, and one Al3+ atom to form distorted OCa4GdAl octahedra that share corners with seventeen OCa2Gd2Al2 octahedra, edges with eight OCaGd4Al octahedra, and faces with four equivalent OCa2Gd2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-1227092

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; CaGdAlO4; Al-Ca-Gd-O

OSTI Identifier:: 1656248

DOI:: https://doi.org/10.17188/1656248

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                    The Materials Project. Materials Data on CaGdAlO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1656248.

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                    The Materials Project. Materials Data on CaGdAlO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1656248

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                    The Materials Project. 2020.  
"Materials Data on CaGdAlO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1656248.  https://www.osti.gov/servlets/purl/1656248. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1656248,

  title        = {Materials Data on CaGdAlO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaGdAlO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.63 Å. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.63 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Al–O bond distances ranging from 1.85–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, four equivalent Gd3+, and one Al3+ atom to form distorted OCaGd4Al octahedra that share corners with seventeen OCa2Gd2Al2 octahedra, edges with eight OCaGd4Al octahedra, and faces with four equivalent OCa2Gd2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four equivalent Ca2+, one Gd3+, and one Al3+ atom to form distorted OCa4GdAl octahedra that share corners with seventeen OCa2Gd2Al2 octahedra, edges with eight OCaGd4Al octahedra, and faces with four equivalent OCa2Gd2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Gd3+, and two equivalent Al3+ atoms to form a mixture of distorted face, edge, and corner-sharing OCa2Gd2Al2 octahedra. The corner-sharing octahedra tilt angles range from 7–54°.},

  doi          = {10.17188/1656248},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1656248

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