DOI: 10.17188/1283200
title: Materials Data on Nb40(NO)17 by Materials Project

description: (NbONb)5Nb30N17O12 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Nb30N17O12 sheets oriented in the (0, 0, 1) direction and fifteen NbONb sheets oriented in the (0, 0, 1) direction. In each Nb30N17O12 sheet, there are twenty inequivalent Nb+2.12+ sites. In the first Nb+2.12+ site, Nb+2.12+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Nb–N bond lengths are 2.22 Å. In the second Nb+2.12+ site, Nb+2.12+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Nb–O bond lengths are 2.29 Å. In the third Nb+2.12+ site, Nb+2.12+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–O bond lengths are 2.25 Å. In the fourth Nb+2.12+ site, Nb+2.12+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.21 Å) and three longer (2.23 Å) Nb–O bond lengths. In the fifth Nb+2.12+ site, Nb+2.12+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.23 Å. In the sixth Nb+2.12+ site, Nb+2.12+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.23 Å. In the seventh Nb+2.12+ site, Nb+2.12+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.23 Å. In the eighth Nb+2.12+ site, Nb+2.12+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.22 Å) and three longer (2.23 Å) Nb–O bond lengths. In the ninth Nb+2.12+ site, Nb+2.12+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.23 Å. In the tenth Nb+2.12+ site, Nb+2.12+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (2.20 Å) and three longer (2.25 Å) Nb–O bond lengths. In the eleventh Nb+2.12+ site, Nb+2.12+ is bonded to three equivalent N3- and three equivalent O2- atoms to form a mixture of corner and edge-sharing NbN3O3 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. All Nb–N bond lengths are 2.14 Å. All Nb–O bond lengths are 2.33 Å. In the twelfth Nb+2.12+ site, Nb+2.12+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are three shorter (2.22 Å) and three longer (2.25 Å) Nb–N bond lengths. In the thirteenth Nb+2.12+ site, Nb+2.12+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.22 Å) and three longer (2.25 Å) Nb–N bond lengths. In the fourteenth Nb+2.12+ site, Nb+2.12+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing NbN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–N bond lengths are 2.23 Å. In the fifteenth Nb+2.12+ site, Nb+2.12+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing NbN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–N bond lengths are 2.23 Å. In the sixteenth Nb+2.12+ site, Nb+2.12+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing NbN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–N bond lengths are 2.23 Å. In the seventeenth Nb+2.12+ site, Nb+2.12+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing NbN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–N bond lengths are 2.23 Å. In the eighteenth Nb+2.12+ site, Nb+2.12+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing NbN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.23 Å) and three longer (2.24 Å) Nb–N bond lengths. In the nineteenth Nb+2.12+ site, Nb+2.12+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing NbN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.23 Å) and three longer (2.24 Å) Nb–N bond lengths. In the twentieth Nb+2.12+ site, Nb+2.12+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing NbN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.23 Å) and three longer (2.25 Å) Nb–N bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Nb+2.12+ atoms to form a mixture of corner and edge-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–Nb bond lengths are 2.23 Å. In the second N3- site, N3- is bonded to six equivalent Nb+2.12+ atoms to form a mixture of corner and edge-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–Nb bond lengths are 2.23 Å. In the third N3- site, N3- is bonded to six Nb+2.12+ atoms to form a mixture of corner and edge-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–Nb bond lengths are 2.23 Å. In the fourth N3- site, N3- is bonded to six equivalent Nb+2.12+ atoms to form a mixture of corner and edge-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–Nb bond lengths are 2.23 Å. In the fifth N3- site, N3- is bonded to six Nb+2.12+ atoms to form a mixture of corner and edge-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth N3- site, N3- is bonded to six Nb+2.12+ atoms to form a mixture of corner and edge-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh N3- site, N3- is bonded to six Nb+2.12+ atoms to form a mixture of corner and edge-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth N3- site, N3- is bonded to six Nb+2.12+ atoms to form a mixture of corner and edge-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the ninth N3- site, N3- is bonded to six Nb+2.12+ atoms to form NNb6 octahedra that share corners with three equivalent NNb6 octahedra, corners with three equivalent ONb6 octahedra, edges with three equivalent ONb6 octahedra, and edges with nine NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the tenth N3- site, N3- is bonded to six Nb+2.12+ atoms to form a mixture of corner and edge-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eleventh N3- site, N3- is bonded to six Nb+2.12+ atoms to form a mixture of corner and edge-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth N3- site, N3- is bonded to six Nb+2.12+ atoms to form a mixture of corner and edge-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirteenth N3- site, N3- is bonded to six Nb+2.12+ atoms to form a mixture of corner and edge-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourteenth N3- site, N3- is bonded to six Nb+2.12+ atoms to form a mixture of corner and edge-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–Nb bond lengths are 2.23 Å. In the fifteenth N3- site, N3- is bonded to six equivalent Nb+2.12+ atoms to form a mixture of corner and edge-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–Nb bond lengths are 2.23 Å. In the sixteenth N3- site, N3- is bonded to six equivalent Nb+2.12+ atoms to form a mixture of corner and edge-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–Nb bond lengths are 2.23 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to six Nb+2.12+ atoms to form a mixture of corner and edge-sharing ONb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to six Nb+2.12+ atoms to form a mixture of corner and edge-sharing ONb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to six Nb+2.12+ atoms to form a mixture of corner and edge-sharing ONb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to six Nb+2.12+ atoms to form a mixture of corner and edge-sharing ONb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to six equivalent Nb+2.12+ atoms to form a mixture of corner and edge-sharing ONb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to six equivalent Nb+2.12+ atoms to form a mixture of corner and edge-sharing ONb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Nb bond lengths are 2.23 Å. In the seventh O2- site, O2- is bonded to six Nb+2.12+ atoms to form a mixture of corner and edge-sharing ONb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Nb bond lengths are 2.23 Å. In the eighth O2- site, O2- is bonded to six Nb+2.12+ atoms to form a mixture of corner and edge-sharing ONb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Nb bond lengths are 2.23 Å. In the ninth O2- site, O2- is bonded to six Nb+2.12+ atoms to form a mixture of corner and edge-sharing ONb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the tenth O2- site, O2- is bonded to six Nb+2.12+ atoms to form a mixture of corner and edge-sharing ONb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eleventh O2- site, O2- is bonded to six Nb+2.12+ atoms to form ONb6 octahedra that share corners with three equivalent NNb6 octahedra, corners with three equivalent ONb6 octahedra, edges with three equivalent NNb6 octahedra, and edges with nine ONb6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In each NbONb sheet, Nb+2.12+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Nb–O bond lengths are 2.29 Å. O2- is bonded to six equivalent Nb+2.12+ atoms to form edge-sharing ONb6 octahedra.