Materials Data on Ta2N3F by Materials Project
Ta2N3F crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent N3- atoms to form distorted TaN6 pentagonal pyramids that share corners with six equivalent TaN6 pentagonal pyramids, edges with six equivalent FN6F2 hexagonal bipyramids, edges with three equivalent TaN6 pentagonal pyramids, and faces with two equivalent TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.10 Å. N3- is bonded to four equivalent Ta5+ and two equivalent F1- atoms to form distorted NTa4F2 octahedra that share corners with four equivalent FN6F2 hexagonal bipyramids, corners with fourteen equivalent NTa4F2 octahedra, edges with two equivalent NTa4F2 octahedra, and faces with four equivalent NTa4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both N–F bond lengths are 2.71 Å. F1- is bonded to six equivalent N3- and two equivalent F1- atoms to form distorted FN6F2 hexagonal bipyramids that share corners with eight equivalent FN6F2 hexagonal bipyramids, corners with twelve equivalent NTa4F2 octahedra, and edges with twelve equivalent TaN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 90°. Both F–F bond lengths are 2.80 Å.