Materials Data on Ca2La2Ti3CuO12 by Materials Project

Abstract

Ca2La2Ti3CuO12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five equivalent CaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.75–2.78 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with five equivalent LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CuO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–2.92 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five TiO6 octahedra, faces with four equivalent CaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.91–1.97 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.94 Å) and two longer (1.96 Å) Ti–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CuO6 octahedra, and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and two longer (2.11 Å) Cu–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent La3+, one Ti4+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+, two equivalent La3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Ti4+ atoms.