Materials Data on Ba6Tl2NCl by Materials Project

Abstract

Ba6Tl2NCl is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a linear geometry to four equivalent Tl, one N, and one Cl atom. All Ba–Tl bond lengths are 4.15 Å. The Ba–N bond length is 2.73 Å. The Ba–Cl bond length is 3.14 Å. Tl is bonded to twelve equivalent Ba atoms to form TlBa12 cuboctahedra that share corners with twelve equivalent TlBa12 cuboctahedra, faces with six equivalent TlBa12 cuboctahedra, faces with four equivalent NBa6 octahedra, and faces with four equivalent ClBa6 octahedra. N is bonded to six equivalent Ba atoms to form NBa6 octahedra that share corners with six equivalent ClBa6 octahedra and faces with eight equivalent TlBa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Cl is bonded to six equivalent Ba atoms to form ClBa6 octahedra that share corners with six equivalent NBa6 octahedra and faces with eight equivalent TlBa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.