Materials Data on Ta3NO6 by Materials Project
Ta3NO6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Ta–O bond distances ranging from 1.94–2.04 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are a spread of Ta–O bond distances ranging from 1.85–2.25 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Ta–O bond distances ranging from 1.85–2.26 Å. In the fourth Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form distorted TaN2O4 octahedra that share corners with four TaO6 octahedra and edges with two TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are one shorter (1.95 Å) and one longer (2.21 Å) Ta–N bond lengths. There are a spread of Ta–O bond distances ranging from 1.88–2.29 Å. In the fifth Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with four TaO6 octahedra and edges with four TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 4–23°. There are one shorter (2.14 Å) and one longer (2.16 Å) Ta–N bond lengths. There are a spread of Ta–O bond distances ranging from 1.93–1.99 Å. In the sixth Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form distorted TaN2O4 octahedra that share corners with four TaO6 octahedra and edges with three TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 6–30°. There are one shorter (2.00 Å) and one longer (2.33 Å) Ta–N bond lengths. There are a spread of Ta–O bond distances ranging from 1.86–2.08 Å. In the seventh Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form distorted TaNO5 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 6–25°. The Ta–N bond length is 2.25 Å. There are a spread of Ta–O bond distances ranging from 1.86–2.06 Å. In the eighth Ta5+ site, Ta5+ is bonded to two equivalent N3- and four O2- atoms to form distorted TaN2O4 octahedra that share corners with four TaO6 octahedra and edges with four TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 6–37°. Both Ta–N bond lengths are 2.05 Å. There are a spread of Ta–O bond distances ranging from 1.86–2.30 Å. In the ninth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. Both Ta–N bond lengths are 2.07 Å. There are a spread of Ta–O bond distances ranging from 1.85–2.32 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ta5+ atoms to form distorted corner-sharing NTa4 tetrahedra. In the second N3- site, N3- is bonded in a 4-coordinate geometry to four Ta5+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to three Ta5+ atoms. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms.