Materials Data on Sr3Al3N5 by Materials Project
Sr3Al3N5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Sr–N bond distances ranging from 2.50–2.78 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.60–2.83 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.51–3.22 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.90–1.94 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.90–1.97 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.89–1.98 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two Sr2+ and three Al3+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three Sr2+ and two Al3+ atoms. In the third N3- site, N3- is bonded to four Sr2+ and two equivalent Al3+ atoms to form distorted edge-sharing NSr4Al2 octahedra. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to three Sr2+ and three Al3+ atoms. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to three Sr2+ and two Al3+ atoms.