Materials Data on Lu3AlO6 by Materials Project

doi:10.17188/1290612

Title: Materials Data on Lu3AlO6 by Materials Project

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Abstract

Lu3AlO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form distorted LuO6 pentagonal pyramids that share corners with two AlO6 octahedra, corners with four equivalent LuO6 pentagonal pyramids, edges with two AlO6 octahedra, and edges with four equivalent LuO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Lu–O bond distances ranging from 2.16–2.28 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent LuO6 pentagonal pyramids and edges with six equivalent LuO6 pentagonal pyramids. All Al–O bond lengths are 1.98 Å. In the second Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent LuO6 pentagonal pyramids and edges with six equivalent LuO6 pentagonal pyramids. All Al–O bond lengths are 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Lu3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLu3Al trigonal pyramids. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-756742

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; Lu3AlO6; Al-Lu-O

OSTI Identifier:: 1290612

DOI:: https://doi.org/10.17188/1290612

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                    The Materials Project. Materials Data on Lu3AlO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290612.

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                    The Materials Project. Materials Data on Lu3AlO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290612

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                    The Materials Project. 2020.  
"Materials Data on Lu3AlO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290612.  https://www.osti.gov/servlets/purl/1290612. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1290612,

  title        = {Materials Data on Lu3AlO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Lu3AlO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form distorted LuO6 pentagonal pyramids that share corners with two AlO6 octahedra, corners with four equivalent LuO6 pentagonal pyramids, edges with two AlO6 octahedra, and edges with four equivalent LuO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Lu–O bond distances ranging from 2.16–2.28 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent LuO6 pentagonal pyramids and edges with six equivalent LuO6 pentagonal pyramids. All Al–O bond lengths are 1.98 Å. In the second Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent LuO6 pentagonal pyramids and edges with six equivalent LuO6 pentagonal pyramids. All Al–O bond lengths are 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Lu3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLu3Al trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three equivalent Lu3+ and one Al3+ atom.},

  doi          = {10.17188/1290612},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1290612

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