Materials Data on LaAlCo4 by Materials Project

doi:10.17188/1732555

Title: Materials Data on LaAlCo4 by Materials Project

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Abstract

LaCo4Al crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Al atoms. There are three shorter (3.02 Å) and twelve longer (3.24 Å) La–Co bond lengths. All La–Al bond lengths are 3.02 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to three equivalent La, six Co, and three equivalent Al atoms to form distorted CoLa3Al3Co6 cuboctahedra that share corners with twelve CoLa4Al2Co6 cuboctahedra, edges with six equivalent CoLa3Al3Co6 cuboctahedra, and faces with twenty CoLa3Al3Co6 cuboctahedra. All Co–Co bond lengths are 2.42 Å. There are two shorter (3.01 Å) and one longer (3.03 Å) Co–Al bond lengths. In the second Co site, Co is bonded to four equivalent La, six Co, and two equivalent Al atoms to form distorted CoLa4Al2Co6 cuboctahedra that share corners with twenty CoLa3Al3Co6 cuboctahedra, edges with ten CoLa4Al2Co6 cuboctahedra, and faces with sixteen CoLa3Al3Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.55–2.68 Å. Both Co–Al bond lengths are 2.46 Å. In the third Co site, Co is bonded to four equivalent La, six Co, and two equivalent Al atoms to formmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1222930

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; LaAlCo4; Al-Co-La

OSTI Identifier:: 1732555

DOI:: https://doi.org/10.17188/1732555

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                    The Materials Project. Materials Data on LaAlCo4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732555.

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                    The Materials Project. Materials Data on LaAlCo4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732555

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                    The Materials Project. 2020.  
"Materials Data on LaAlCo4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732555.  https://www.osti.gov/servlets/purl/1732555. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1732555,

  title        = {Materials Data on LaAlCo4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LaCo4Al crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Al atoms. There are three shorter (3.02 Å) and twelve longer (3.24 Å) La–Co bond lengths. All La–Al bond lengths are 3.02 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to three equivalent La, six Co, and three equivalent Al atoms to form distorted CoLa3Al3Co6 cuboctahedra that share corners with twelve CoLa4Al2Co6 cuboctahedra, edges with six equivalent CoLa3Al3Co6 cuboctahedra, and faces with twenty CoLa3Al3Co6 cuboctahedra. All Co–Co bond lengths are 2.42 Å. There are two shorter (3.01 Å) and one longer (3.03 Å) Co–Al bond lengths. In the second Co site, Co is bonded to four equivalent La, six Co, and two equivalent Al atoms to form distorted CoLa4Al2Co6 cuboctahedra that share corners with twenty CoLa3Al3Co6 cuboctahedra, edges with ten CoLa4Al2Co6 cuboctahedra, and faces with sixteen CoLa3Al3Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.55–2.68 Å. Both Co–Al bond lengths are 2.46 Å. In the third Co site, Co is bonded to four equivalent La, six Co, and two equivalent Al atoms to form distorted CoLa4Al2Co6 cuboctahedra that share corners with twenty CoLa3Al3Co6 cuboctahedra, edges with ten CoLa4Al2Co6 cuboctahedra, and faces with sixteen CoLa3Al3Co6 cuboctahedra. Both Co–Al bond lengths are 2.47 Å. Al is bonded in a 12-coordinate geometry to three equivalent La and nine Co atoms.},

  doi          = {10.17188/1732555},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1732555

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