Materials Data on BaTcO3 by Materials Project

Abstract

BaTcO3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TcO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven TcO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.83–2.99 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight TcO6 octahedra. There are six shorter (2.91 Å) and six longer (2.92 Å) Ba–O bond lengths. There are two inequivalent Tc4+ sites. In the first Tc4+ site, Tc4+ is bonded to six O2- atoms to form TcO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TcO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TcO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Tc–O bond lengths are 2.04 Å. In the second Tc4+ site, Tc4+ is bonded to six equivalent O2- atoms to form TcO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Tc–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Tc4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Tc4+ atoms.