Materials Data on Ca3Al3N5 by Materials Project

Abstract

Ca3Al3N5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.34–2.59 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.37–2.94 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.38–2.94 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.86–1.95 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.89–1.93 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.87–1.94 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Ca2+ and three Al3+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+ and two Al3+ atoms. In the third N3- site, N3- is bonded to four Ca2+ and two equivalent Al3+ atoms to form distorted edge-sharing NCa4Al2 octahedra. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to three Ca2+ and three Al3+ atoms. In the fifth N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+ and two Al3+ atoms.