Materials Data on TaMnNO2 by Materials Project
TaMnNO2 is Ilmenite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ta5+ is bonded to two equivalent N3- and four O2- atoms to form distorted TaN2O4 octahedra that share corners with three equivalent MnN2O4 octahedra, corners with six equivalent TaN2O4 octahedra, edges with three equivalent MnN2O4 octahedra, and a faceface with one MnN2O4 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are one shorter (1.95 Å) and one longer (2.19 Å) Ta–N bond lengths. There are a spread of Ta–O bond distances ranging from 1.95–2.19 Å. Mn2+ is bonded to two equivalent N3- and four O2- atoms to form distorted MnN2O4 octahedra that share corners with three equivalent TaN2O4 octahedra, corners with six equivalent MnN2O4 octahedra, edges with three equivalent TaN2O4 octahedra, and a faceface with one TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are one shorter (2.08 Å) and one longer (2.09 Å) Mn–N bond lengths. There are a spread of Mn–O bond distances ranging from 2.13–2.36 Å. N3- is bonded in a distorted see-saw-like geometry to two equivalent Ta5+ and two equivalent Mn2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ta5+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ta5+ and two equivalent Mn2+ atoms.