Materials Data on NdAl11O18 by Materials Project
NdAl11O18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Nd3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.22 Å) and two longer (2.42 Å) Nd–O bond lengths. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.52–2.50 Å. In the second Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.55–2.35 Å. In the third Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.57–2.56 Å. In the fourth Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.53–2.34 Å. In the fifth Al3+ site, Al3+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.59–2.04 Å. In the sixth Al3+ site, Al3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Al–O bond distances ranging from 1.51–2.17 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+ and three Al3+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nd3+ and two equivalent Al3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Al3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Al3+ atoms.