Materials Data on Al2Br7N by Materials Project

Abstract

(Al2Br7)2N2 is Millerite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four ammonia molecules and four Al2Br7 clusters. In each Al2Br7 cluster, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Br1- atoms to form corner-sharing AlBr4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.46 Å) Al–Br bond lengths. In the second Al3+ site, Al3+ is bonded to four Br1- atoms to form corner-sharing AlBr4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.46 Å) Al–Br bond lengths. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth Br1- site, Br1- is bonded in a water-like geometry to two Al3+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom.