Materials Data on NbAlO4 by Materials Project

doi:10.17188/1289035

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. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.45 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.30 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, 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 1.84–2.08 Å. In the second Al3+ site, 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 26°. There are a spread of Al–O bond distances ranging from 1.84–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Al3+ atom. In the second O2- site, O2- is bonded to two equivalent Nb5+ andmore »« less

Authors:: The Materials Project

Publication Date:: 2019-10-23

Other Number(s):: mp-753472

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:: 1289035

DOI:: https://doi.org/10.17188/1289035

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                    The Materials Project. Materials Data on NbAlO4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1289035.

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                    The Materials Project. Materials Data on NbAlO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289035

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                    The Materials Project. 2019.  
"Materials Data on NbAlO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289035.  https://www.osti.gov/servlets/purl/1289035. Pub date:Wed Oct 23 00:00:00 EDT 2019

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@article{osti_1289035,

  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. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.45 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.30 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, 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 1.84–2.08 Å. In the second Al3+ site, 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 26°. There are a spread of Al–O bond distances ranging from 1.84–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Al3+ atom. In the second O2- site, O2- is bonded to two equivalent Nb5+ and two Al3+ atoms to form corner-sharing ONb2Al2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Nb5+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two equivalent Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nb5+ and one Al3+ atom.},

  doi          = {10.17188/1289035},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {10}

}

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DOI: https://doi.org/10.17188/1289035

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