Materials Data on Nb3Br7N2O5 by Materials Project

Nb3O5Br7N2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight ammonia molecules and two Nb3O5Br7 sheets oriented in the (1, 0, 0) direction. In each Nb3O5Br7 sheet, there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.00 Å. There are a spread of Nb–Br bond distances ranging from 2.55–2.89 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted octahedral geometry to four O2- and two equivalent Br1- atoms. There are two shorter (1.88 Å) and two longer (2.15 Å) Nb–O bond lengths. Both Nb–Br bond lengths are 2.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ and one Br1- atom. The O–Br bond length is 3.62 Å. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ and one Br1- atom. The O–Br bond length is 3.16 Å. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ and two equivalent Br1- atoms. Both O–Br bond lengths are 2.96 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Br1- site, Br1- is bonded in a 8-coordinate geometry to two equivalent Nb5+ and six O2- atoms.