Materials Data on Na14Al4O13 by Materials Project

Abstract

Na14Al4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.57 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.77 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.68 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.68 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.57 Å. In the sixth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.82 Å. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.44 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is three shorter (1.78 Å) and one longer (1.82 Å) Al–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted octahedral geometry to four Na1+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Al3+ atoms.