Materials Data on Dy4Al3Fe5 by Materials Project

doi:10.17188/1710909

Title: Materials Data on Dy4Al3Fe5 by Materials Project

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Abstract

Dy4Fe5Al3 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to three equivalent Dy, six Fe, and six equivalent Al atoms. All Dy–Dy bond lengths are 3.26 Å. There are three shorter (2.96 Å) and three longer (3.15 Å) Dy–Fe bond lengths. All Dy–Al bond lengths are 3.19 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to four Dy, nine Fe, and three equivalent Al atoms. The Dy–Dy bond length is 3.06 Å. There are six shorter (3.09 Å) and three longer (3.14 Å) Dy–Fe bond lengths. All Dy–Al bond lengths are 3.14 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six Dy, three equivalent Fe, and three equivalent Al atoms to form FeDy6Al3Fe3 cuboctahedra that share corners with six equivalent FeDy6Fe6 cuboctahedra, corners with six equivalent AlDy6Al4Fe2 cuboctahedra, edges with six equivalent FeDy6Al3Fe3 cuboctahedra, faces with nine equivalent AlDy6Al4Fe2 cuboctahedra, and faces with eleven FeDy6Al3Fe3 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. All Fe–Al bond lengths are 2.72 Å. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-13

Other Number(s):: mp-1225345

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; Dy4Al3Fe5; Al-Dy-Fe

OSTI Identifier:: 1710909

DOI:: https://doi.org/10.17188/1710909

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                    The Materials Project. Materials Data on Dy4Al3Fe5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1710909.

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                    The Materials Project. Materials Data on Dy4Al3Fe5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1710909

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                    The Materials Project. 2019.  
"Materials Data on Dy4Al3Fe5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1710909.  https://www.osti.gov/servlets/purl/1710909. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1710909,

  title        = {Materials Data on Dy4Al3Fe5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Dy4Fe5Al3 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to three equivalent Dy, six Fe, and six equivalent Al atoms. All Dy–Dy bond lengths are 3.26 Å. There are three shorter (2.96 Å) and three longer (3.15 Å) Dy–Fe bond lengths. All Dy–Al bond lengths are 3.19 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to four Dy, nine Fe, and three equivalent Al atoms. The Dy–Dy bond length is 3.06 Å. There are six shorter (3.09 Å) and three longer (3.14 Å) Dy–Fe bond lengths. All Dy–Al bond lengths are 3.14 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six Dy, three equivalent Fe, and three equivalent Al atoms to form FeDy6Al3Fe3 cuboctahedra that share corners with six equivalent FeDy6Fe6 cuboctahedra, corners with six equivalent AlDy6Al4Fe2 cuboctahedra, edges with six equivalent FeDy6Al3Fe3 cuboctahedra, faces with nine equivalent AlDy6Al4Fe2 cuboctahedra, and faces with eleven FeDy6Al3Fe3 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. All Fe–Al bond lengths are 2.72 Å. In the second Fe site, Fe is bonded to six Dy and six Fe atoms to form FeDy6Fe6 cuboctahedra that share corners with eight FeDy6Fe6 cuboctahedra, corners with ten equivalent AlDy6Al4Fe2 cuboctahedra, edges with two equivalent FeDy6Fe6 cuboctahedra, edges with four equivalent AlDy6Al4Fe2 cuboctahedra, faces with four equivalent AlDy6Al4Fe2 cuboctahedra, and faces with fourteen FeDy6Al3Fe3 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.70 Å) Fe–Fe bond lengths. Al is bonded to six Dy, two equivalent Fe, and four equivalent Al atoms to form AlDy6Al4Fe2 cuboctahedra that share corners with four equivalent AlDy6Al4Fe2 cuboctahedra, corners with fourteen FeDy6Fe6 cuboctahedra, edges with two equivalent AlDy6Al4Fe2 cuboctahedra, edges with four equivalent FeDy6Fe6 cuboctahedra, faces with eight equivalent AlDy6Al4Fe2 cuboctahedra, and faces with ten FeDy6Al3Fe3 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.75 Å) Al–Al bond lengths.},

  doi          = {10.17188/1710909},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1710909

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