DOI: 10.17188/1284211
title: Materials Data on Nb40N21O16 by Materials Project

description: Nb40N21O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are forty inequivalent Nb+2.38+ sites. In the first Nb+2.38+ site, Nb+2.38+ is bonded in a 5-coordinate geometry to three N3- and one O2- atom. There are one shorter (2.19 Å) and two longer (2.20 Å) Nb–N bond lengths. The Nb–O bond length is 2.29 Å. In the second Nb+2.38+ site, Nb+2.38+ is bonded in a distorted pentagonal planar geometry to three N3- and two O2- atoms. There are a spread of Nb–N bond distances ranging from 2.08–2.36 Å. There are one shorter (2.15 Å) and one longer (2.49 Å) Nb–O bond lengths. In the third Nb+2.38+ site, Nb+2.38+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of Nb–N bond distances ranging from 2.15–2.43 Å. The Nb–O bond length is 2.27 Å. In the fourth Nb+2.38+ site, Nb+2.38+ is bonded in a 5-coordinate geometry to four N3- and one O2- atom. There are a spread of Nb–N bond distances ranging from 2.19–2.52 Å. The Nb–O bond length is 2.27 Å. In the fifth Nb+2.38+ site, Nb+2.38+ is bonded in a 4-coordinate geometry to two N3- and two O2- atoms. There are one shorter (2.08 Å) and one longer (2.10 Å) Nb–N bond lengths. There are one shorter (2.21 Å) and one longer (2.24 Å) Nb–O bond lengths. In the sixth Nb+2.38+ site, Nb+2.38+ is bonded in a 4-coordinate geometry to one N3- and three O2- atoms. The Nb–N bond length is 2.11 Å. There are a spread of Nb–O bond distances ranging from 2.06–2.26 Å. In the seventh Nb+2.38+ site, Nb+2.38+ is bonded in a 4-coordinate geometry to two N3- and two O2- atoms. There are one shorter (2.16 Å) and one longer (2.29 Å) Nb–N bond lengths. There are one shorter (2.12 Å) and one longer (2.18 Å) Nb–O bond lengths. In the eighth Nb+2.38+ site, Nb+2.38+ is bonded in a 4-coordinate geometry to two N3- and two O2- atoms. There are one shorter (2.14 Å) and one longer (2.35 Å) Nb–N bond lengths. There are one shorter (2.19 Å) and one longer (2.40 Å) Nb–O bond lengths. In the ninth Nb+2.38+ site, Nb+2.38+ is bonded in a 4-coordinate geometry to two N3- and two O2- atoms. There are one shorter (2.13 Å) and one longer (2.41 Å) Nb–N bond lengths. There are one shorter (2.10 Å) and one longer (2.30 Å) Nb–O bond lengths. In the tenth Nb+2.38+ site, Nb+2.38+ is bonded in a 4-coordinate geometry to two N3- and two O2- atoms. There are one shorter (2.14 Å) and one longer (2.41 Å) Nb–N bond lengths. There are one shorter (2.07 Å) and one longer (2.21 Å) Nb–O bond lengths. In the eleventh Nb+2.38+ site, Nb+2.38+ is bonded in a rectangular see-saw-like geometry to two N3- and two O2- atoms. There are one shorter (1.99 Å) and one longer (2.18 Å) Nb–N bond lengths. There are one shorter (2.07 Å) and one longer (2.33 Å) Nb–O bond lengths. In the twelfth Nb+2.38+ site, Nb+2.38+ is bonded in a rectangular see-saw-like geometry to one N3- and three O2- atoms. The Nb–N bond length is 2.20 Å. There are a spread of Nb–O bond distances ranging from 2.02–2.24 Å. In the thirteenth Nb+2.38+ site, Nb+2.38+ is bonded in a distorted pentagonal planar geometry to two N3- and three O2- atoms. There are one shorter (2.28 Å) and one longer (2.59 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 2.03–2.24 Å. In the fourteenth Nb+2.38+ site, Nb+2.38+ is bonded in a distorted pentagonal planar geometry to two N3- and three O2- atoms. There are one shorter (2.34 Å) and one longer (2.40 Å) Nb–N bond lengths. There are two shorter (2.06 Å) and one longer (2.30 Å) Nb–O bond lengths. In the fifteenth Nb+2.38+ site, Nb+2.38+ is bonded in a distorted rectangular see-saw-like geometry to three N3- and one O2- atom. There are a spread of Nb–N bond distances ranging from 2.11–2.33 Å. The Nb–O bond length is 2.11 Å. In the sixteenth Nb+2.38+ site, Nb+2.38+ is bonded in a distorted rectangular see-saw-like geometry to three N3- and one O2- atom. There are a spread of Nb–N bond distances ranging from 2.11–2.28 Å. The Nb–O bond length is 2.12 Å. In the seventeenth Nb+2.38+ site, Nb+2.38+ is bonded in a 4-coordinate geometry to three N3- and two O2- atoms. There are a spread of Nb–N bond distances ranging from 2.06–2.21 Å. There are one shorter (2.11 Å) and one longer (2.65 Å) Nb–O bond lengths. In the eighteenth Nb+2.38+ site, Nb+2.38+ is bonded in a distorted rectangular see-saw-like geometry to three N3- and one O2- atom. There are a spread of Nb–N bond distances ranging from 2.12–2.33 Å. The Nb–O bond length is 2.12 Å. In the nineteenth Nb+2.38+ site, Nb+2.38+ is bonded in a distorted pentagonal planar geometry to one N3- and four O2- atoms. The Nb–N bond length is 2.21 Å. There are a spread of Nb–O bond distances ranging from 2.10–2.47 Å. In the twentieth Nb+2.38+ site, Nb+2.38+ is bonded in a distorted pentagonal planar geometry to one N3- and four O2- atoms. The Nb–N bond length is 2.16 Å. There are a spread of Nb–O bond distances ranging from 2.04–2.21 Å. In the twenty-first Nb+2.38+ site, Nb+2.38+ is bonded in a 4-coordinate geometry to one N3- and three O2- atoms. The Nb–N bond length is 2.16 Å. There are a spread of Nb–O bond distances ranging from 2.09–2.23 Å. In the twenty-second Nb+2.38+ site, Nb+2.38+ is bonded in a distorted pentagonal planar geometry to two N3- and three O2- atoms. There are one shorter (2.17 Å) and one longer (2.26 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 2.11–2.45 Å. In the twenty-third Nb+2.38+ site, Nb+2.38+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Nb–N bond distances ranging from 2.06–2.21 Å. In the twenty-fourth Nb+2.38+ site, Nb+2.38+ is bonded in a distorted pentagonal planar geometry to four N3- and one O2- atom. There are a spread of Nb–N bond distances ranging from 2.10–2.25 Å. The Nb–O bond length is 2.19 Å. In the twenty-fifth Nb+2.38+ site, Nb+2.38+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Nb–N bond distances ranging from 2.09–2.24 Å. In the twenty-sixth Nb+2.38+ site, Nb+2.38+ is bonded in a 5-coordinate geometry to one N3- and four O2- atoms. The Nb–N bond length is 2.09 Å. There are a spread of Nb–O bond distances ranging from 2.11–2.61 Å. In the twenty-seventh Nb+2.38+ site, Nb+2.38+ is bonded in a 4-coordinate geometry to one N3- and three O2- atoms. The Nb–N bond length is 2.05 Å. There are one shorter (2.08 Å) and two longer (2.19 Å) Nb–O bond lengths. In the twenty-eighth Nb+2.38+ site, Nb+2.38+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Nb–N bond distances ranging from 2.07–2.24 Å. In the twenty-ninth Nb+2.38+ site, Nb+2.38+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Nb–N bond distances ranging from 2.10–2.26 Å. In the thirtieth Nb+2.38+ site, Nb+2.38+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Nb–N bond distances ranging from 2.08–2.22 Å. In the thirty-first Nb+2.38+ site, Nb+2.38+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Nb–N bond distances ranging from 2.08–2.25 Å. In the thirty-second Nb+2.38+ site, Nb+2.38+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Nb–N bond distances ranging from 2.03–2.18 Å. In the thirty-third Nb+2.38+ site, Nb+2.38+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of Nb–N bond distances ranging from 2.04–2.35 Å. The Nb–O bond length is 2.12 Å. In the thirty-fourth Nb+2.38+ site, Nb+2.38+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of Nb–N bond distances ranging from 2.05–2.27 Å. The Nb–O bond length is 2.43 Å. In the thirty-fifth Nb+2.38+ site, Nb+2.38+ is bonded in a distorted rectangular see-saw-like geometry to three N3- atoms. There are a spread of Nb–N bond distances ranging from 2.04–2.18 Å. In the thirty-sixth Nb+2.38+ site, Nb+2.38+ is bonded in a distorted rectangular see-saw-like geometry to three N3- and one O2- atom. There are a spread of Nb–N bond distances ranging from 2.04–2.35 Å. The Nb–O bond length is 2.10 Å. In the thirty-seventh Nb+2.38+ site, Nb+2.38+ is bonded in a 4-coordinate geometry to two N3- and two O2- atoms. There are one shorter (2.01 Å) and one longer (2.07 Å) Nb–N bond lengths. There are one shorter (2.09 Å) and one longer (2.37 Å) Nb–O bond lengths. In the thirty-eighth Nb+2.38+ site, Nb+2.38+ is bonded in a 4-coordinate geometry to two N3- and two O2- atoms. There are one shorter (2.02 Å) and one longer (2.03 Å) Nb–N bond lengths. There are one shorter (2.04 Å) and one longer (2.31 Å) Nb–O bond lengths. In the thirty-ninth Nb+2.38+ site, Nb+2.38+ is bonded in a distorted rectangular see-saw-like geometry to two N3- and two O2- atoms. There are one shorter (1.99 Å) and one longer (2.04 Å) Nb–N bond lengths. There are one shorter (2.15 Å) and one longer (2.16 Å) Nb–O bond lengths. In the fortieth Nb+2.38+ site, Nb+2.38+ is bonded in a 5-coordinate geometry to four N3- atoms. There are a spread of Nb–N bond distances ranging from 2.07–2.24 Å. There are twenty-one inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to five Nb+2.38+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to five Nb+2.38+ atoms. In the third N3- site, N3- is bonded to five Nb+2.38+ atoms to form distorted edge-sharing NNb5 trigonal bipyramids. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to five Nb+2.38+ atoms. In the fifth N3- site, N3- is bonded to five Nb+2.38+ atoms to form a mixture of distorted face and corner-sharing NNb5 trigonal bipyramids. In the sixth N3- site, N3- is bonded in a 5-coordinate geometry to five Nb+2.38+ atoms. In the seventh N3- site, N3- is bonded in a 5-coordinate geometry to five Nb+2.38+ atoms. In the eighth N3- site, N3- is bonded to five Nb+2.38+ atoms to form a mixture of distorted face and corner-sharing NNb5 trigonal bipyramids. In the ninth N3- site, N3- is bonded in a 5-coordinate geometry to five Nb+2.38+ atoms. In the tenth N3- site, N3- is bonded to five Nb+2.38+ atoms to form distorted edge-sharing NNb5 trigonal bipyramids. In the eleventh N3- site, N3- is bonded in a 5-coordinate geometry to five Nb+2.38+ atoms. In the twelfth N3- site, N3- is bonded in a 5-coordinate geometry to five Nb+2.38+ atoms. In the thirteenth N3- site, N3- is bonded in a 5-coordinate geometry to five Nb+2.38+ atoms. In the fourteenth N3- site, N3- is bonded in a 4-coordinate geometry to four Nb+2.38+ atoms. In the fifteenth N3- site, N3- is bonded in a 5-coordinate geometry to five Nb+2.38+ atoms. In the sixteenth N3- site, N3- is bonded in a 5-coordinate geometry to five Nb+2.38+ atoms. In the seventeenth N3- site, N3- is bonded in a 4-coordinate geometry to four Nb+2.38+ atoms. In the eighteenth N3- site, N3- is bonded to five Nb+2.38+ atoms to form a mixture of distorted face and corner-sharing NNb5 square pyramids. In the nineteenth N3- site, N3- is bonded in a distorted square pyramidal geometry to five Nb+2.38+ atoms. In the twentieth N3- site, N3- is bonded to five Nb+2.38+ atoms to form a mixture of distorted face and corner-sharing NNb5 square pyramids. In the twenty-first N3- site, N3- is bonded in a 5-coordinate geometry to five Nb+2.38+ atoms. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Nb+2.38+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Nb+2.38+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five Nb+2.38+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Nb+2.38+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+2.38+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Nb+2.38+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Nb+2.38+ atoms. In the eighth O2- site, O2- is bonded in a distorted