Materials Data on NbAlO4 by Materials Project

doi:10.17188/1202082

Title: Materials Data on NbAlO4 by Materials Project

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Abstract

AlNbO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.36 Å. Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Al–O bond distances ranging from 1.86–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nb5+ and one Al3+ atom. In the second O2- site, O2- is bonded to one Nb5+ and three equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing ONbAl3 trigonal pyramids. In the third O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Al3+ atom.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-27927

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; NbAlO4; Al-Nb-O

OSTI Identifier:: 1202082

DOI:: https://doi.org/10.17188/1202082

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                    The Materials Project. Materials Data on NbAlO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202082.

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                    The Materials Project. Materials Data on NbAlO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202082

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                    The Materials Project. 2020.  
"Materials Data on NbAlO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202082.  https://www.osti.gov/servlets/purl/1202082. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1202082,

  title        = {Materials Data on NbAlO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AlNbO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.36 Å. Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Al–O bond distances ranging from 1.86–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nb5+ and one Al3+ atom. In the second O2- site, O2- is bonded to one Nb5+ and three equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing ONbAl3 trigonal pyramids. In the third O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Al3+ atom.},

  doi          = {10.17188/1202082},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202082

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