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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NbAlO4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on NbAlO4 by Materials Project

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.

36 MATERIALS SCIENCE↗