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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NbBr4NO by Materials Project

(NbOBr4)2N2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of six ammonia molecules and two NbOBr4 ribbons oriented in the (1, 0, 1) direction. In each NbOBr4 ribbon, there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two equivalent O2- and four Br1- atoms to form distorted corner-sharing NbBr4O2 octahedra. The corner-sharing octahedral tilt angles are 13°. Both Nb–O bond lengths are 1.95 Å. There are two shorter (2.54 Å) and two longer (2.59 Å) Nb–Br bond lengths. In the second Nb5+ site, Nb5+ is bonded to two O2- and four Br1- atoms to form distorted corner-sharing NbBr4O2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. Both Nb–O bond lengths are 1.95 Å. There are two shorter (2.55 Å) and two longer (2.58 Å) Nb–Br bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. 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 single-bond geometry to one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗