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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaTcO3 by Materials Project

CaTcO3 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ca2+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.93 Å. Tc4+ is bonded to six equivalent O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are three shorter (2.00 Å) and three longer (2.01 Å) Tc–O bond lengths. O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Tc4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTcO3 by Materials Project

CaTcO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.72 Å. Tc4+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Tc–O bond distances ranging from 2.01–2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Tc4+ atoms to form distorted corner-sharing OCa2Tc2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Tc4+ atoms.

36 MATERIALS SCIENCE↗