Materials Data on SrLiAl3N4 by Materials Project

Abstract

SrLiAl3N4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with five AlN4 tetrahedra, corners with three equivalent AlN4 trigonal pyramids, and edges with two AlN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.00–2.37 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with seven AlN4 tetrahedra, a cornercorner with one AlN4 trigonal pyramid, and edges with two AlN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.02–2.36 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight N3- atoms. There are a spread of Sr–N bond distances ranging from 2.68–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight N3- atoms. There are a spread of Sr–N bond distances ranging from 2.66–3.01 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with five AlN4 tetrahedra, a cornercorner with one AlN4 trigonal pyramid, corners with two LiN4 trigonal pyramids, an edgeedge with one AlN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Al–N bond distances ranging from 1.88–1.97 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with six AlN4 tetrahedra, corners with two LiN4 trigonal pyramids, an edgeedge with one AlN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. 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 AlN4 tetrahedra that share corners with five AlN4 tetrahedra, a cornercorner with one AlN4 trigonal pyramid, corners with two equivalent LiN4 trigonal pyramids, an edgeedge with one LiN4 trigonal pyramid, and an edgeedge with one AlN4 trigonal pyramid. There are a spread of Al–N bond distances ranging from 1.89–1.98 Å. In the fourth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 trigonal pyramids that share corners with four AlN4 tetrahedra, corners with four LiN4 trigonal pyramids, an edgeedge with one AlN4 tetrahedra, and an edgeedge with one AlN4 trigonal pyramid. There are a spread of Al–N bond distances ranging from 1.87–1.97 Å. In the fifth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with three AlN4 tetrahedra, a cornercorner with one AlN4 trigonal pyramid, corners with four LiN4 trigonal pyramids, and edges with two AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.88–1.98 Å. In the sixth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with five AlN4 tetrahedra, a cornercorner with one AlN4 trigonal pyramid, corners with two equivalent LiN4 trigonal pyramids, an edgeedge with one AlN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There is three shorter (1.90 Å) and one longer (1.98 Å) Al–N bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Li1+, two equivalent Sr2+, and three Al3+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, two Sr2+, and three Al3+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Sr2+, and three Al3+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Sr2+, and three Al3+ atoms. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to one Li1+, two Sr2+, and three Al3+ atoms. In the sixth N3- site, N3- is bonded in a 6-coordinate geometry to one Li1+, two Sr2+, and three Al3+ atoms. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Sr2+, and three Al3+ atoms. In the eighth N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, two Sr2+, and three Al3+ atoms.