Materials Data on Er2Al17 by Materials Project

doi:10.17188/1687053

Title: Materials Data on Er2Al17 by Materials Project

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Abstract

Er2Al17 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to eighteen Al atoms. There are a spread of Er–Al bond distances ranging from 3.25–3.59 Å. In the second Er site, Er is bonded in a 2-coordinate geometry to twenty Al atoms. There are a spread of Er–Al bond distances ranging from 3.11–3.51 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Er and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–3.00 Å. In the second Al site, Al is bonded to two equivalent Er and ten Al atoms to form AlEr2Al10 cuboctahedra that share corners with fourteen AlEr2Al10 cuboctahedra, edges with six AlEr3Al9 cuboctahedra, and faces with ten AlEr2Al10 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.67–2.76 Å. In the third Al site, Al is bonded to two equivalent Er and ten Al atoms to form AlEr2Al10 cuboctahedra that share corners with fourteen AlEr2Al10 cuboctahedra, edges with six AlEr3Al9 cuboctahedra, and faces with ten AlEr2Al10 cuboctahedra. Theremore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1201145

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; Er2Al17; Al-Er

OSTI Identifier:: 1687053

DOI:: https://doi.org/10.17188/1687053

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                    The Materials Project. Materials Data on Er2Al17 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1687053.

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                    The Materials Project. Materials Data on Er2Al17 by Materials Project.  United States.  doi:https://doi.org/10.17188/1687053

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                    The Materials Project. 2020.  
"Materials Data on Er2Al17 by Materials Project".  United States.  doi:https://doi.org/10.17188/1687053.  https://www.osti.gov/servlets/purl/1687053. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1687053,

  title        = {Materials Data on Er2Al17 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Er2Al17 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to eighteen Al atoms. There are a spread of Er–Al bond distances ranging from 3.25–3.59 Å. In the second Er site, Er is bonded in a 2-coordinate geometry to twenty Al atoms. There are a spread of Er–Al bond distances ranging from 3.11–3.51 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Er and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–3.00 Å. In the second Al site, Al is bonded to two equivalent Er and ten Al atoms to form AlEr2Al10 cuboctahedra that share corners with fourteen AlEr2Al10 cuboctahedra, edges with six AlEr3Al9 cuboctahedra, and faces with ten AlEr2Al10 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.67–2.76 Å. In the third Al site, Al is bonded to two equivalent Er and ten Al atoms to form AlEr2Al10 cuboctahedra that share corners with fourteen AlEr2Al10 cuboctahedra, edges with six AlEr3Al9 cuboctahedra, and faces with ten AlEr2Al10 cuboctahedra. There are four shorter (2.67 Å) and four longer (2.77 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.94 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.97 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two Er and eight Al atoms. There are two shorter (2.74 Å) and two longer (2.79 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded to three Er and nine Al atoms to form a mixture of distorted corner, edge, and face-sharing AlEr3Al9 cuboctahedra. There are one shorter (2.68 Å) and one longer (2.69 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded to three Er and nine Al atoms to form a mixture of distorted corner, edge, and face-sharing AlEr3Al9 cuboctahedra.},

  doi          = {10.17188/1687053},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1687053

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