Materials Data on NaLa4I7N2 by Materials Project

Abstract

NaLa4N2I7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na1+ is bonded in a distorted octahedral geometry to six I1- atoms. There are a spread of Na–I bond distances ranging from 3.08–3.51 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. There are one shorter (2.35 Å) and one longer (2.36 Å) La–N bond lengths. There are a spread of La–I bond distances ranging from 3.19–3.40 Å. In the second La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and five I1- atoms. There are one shorter (2.36 Å) and one longer (2.39 Å) La–N bond lengths. There are a spread of La–I bond distances ranging from 3.28–3.85 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. There are one shorter (2.34 Å) and one longer (2.36 Å) La–N bond lengths. There are a spread of La–I bond distances ranging from 3.22–3.49 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. Both La–N bond lengths are 2.38 Å. There are a spread of La–I bond distances ranging from 3.27–3.79 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four La3+ atoms to form edge-sharing NLa4 tetrahedra. In the second N3- site, N3- is bonded to four La3+ atoms to form edge-sharing NLa4 tetrahedra. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two La3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two La3+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to one Na1+ and two La3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two La3+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to one Na1+ and three La3+ atoms. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to two La3+ atoms. In the seventh I1- site, I1- is bonded in a 5-coordinate geometry to one Na1+ and four La3+ atoms.