Materials Data on Ca3AlN3 by Materials Project

Abstract

Ca3AlN3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.31–2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.42–2.88 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.37–2.83 Å. Al3+ is bonded to four N3- atoms to form edge-sharing AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.90–1.97 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to five Ca2+ and one Al3+ atom. In the second N3- site, N3- is bonded in a 7-coordinate geometry to six Ca2+ and one Al3+ atom. In the third N3- site, N3- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Al3+ atoms.