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DOE OSTI2020

Materials Data on TlTcO2 by Materials Project

TcTlO2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Tc3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.06 Å) and two longer (2.07 Å) Tc–O bond lengths. Tl1+ is bonded to six equivalent O2- atoms to form edge-sharing TlO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.67–3.03 Å. O2- is bonded in a 5-coordinate geometry to two equivalent Tc3+ and three equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TlTcO3 by Materials Project

TcTlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tc5+ is bonded to six equivalent O2- atoms to form TcO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tc–O bond lengths are 2.00 Å. Tl1+ is bonded to twelve equivalent O2- atoms to form TlO12 cuboctahedra that share corners with twelve equivalent TlO12 cuboctahedra, faces with six equivalent TlO12 cuboctahedra, and faces with eight equivalent TcO6 octahedra. All Tl–O bond lengths are 2.82 Å. O2- is bonded in a distorted linear geometry to two equivalent Tc5+ and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗