Ca6Sn2NF is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Ca(1) is bonded in a linear geometry to four equivalent Sn(1), one N(1), and one F(1) atom. Sn(1) is bonded to twelve equivalent Ca(1) atoms to form SnCa12 cuboctahedra that share corners with twelve equivalent Sn(1)Ca12 cuboctahedra, faces with six equivalent Sn(1)Ca12 cuboctahedra, faces with four equivalent N(1)Ca6 octahedra, and faces with four equivalent F(1)Ca6 octahedra. N(1) is bonded to six equivalent Ca(1) atoms to form NCa6 octahedra that share corners with six equivalent F(1)Ca6 octahedra and faces with eight equivalent Sn(1)Ca12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to six equivalent Ca(1) atoms to form FCa6 octahedra that share corners with six equivalent N(1)Ca6 octahedra and faces with eight equivalent Sn(1)Ca12 cuboctahedra. The corner-sharing octahedra are not tilted.
Ca6Sn2NF is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Ca(1) is bonded in a linear geometry to four equivalent Sn(1), one N(1), and one F(1) atom. All Ca(1)-Sn(1) bond lengths are 3.48 Å. The Ca(1)-N(1) bond length is 2.37 Å. The Ca(1)-F(1) bond length is 2.55 Å. Sn(1) is bonded to twelve equivalent Ca(1) atoms to form SnCa12 cuboctahedra that share corners with twelve equivalent Sn(1)Ca12 cuboctahedra, faces with six equivalent Sn(1)Ca12 cuboctahedra, faces with four equivalent N(1)Ca6 octahedra, and faces with four equivalent F(1)Ca6 octahedra. N(1) is bonded to six equivalent Ca(1) atoms to form NCa6 octahedra that share corners with six equivalent F(1)Ca6 octahedra and faces with eight equivalent Sn(1)Ca12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to six equivalent Ca(1) atoms to form FCa6 octahedra that share corners with six equivalent N(1)Ca6 octahedra and faces with eight equivalent Sn(1)Ca12 cuboctahedra. The corner-sharing octahedra are not tilted.