Materials Data on Mg6TiCuO8 by Materials Project

Abstract

Mg6TiCuO8 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.22 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.19 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Mg–O bond distances ranging from 2.11–2.30 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.13 Å) Ti–O bond lengths. Cu1+ 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 edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.39 Å) Cu–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+, one Ti3+, and one Cu1+ atom to form distorted OMg4TiCu octahedra that share corners with six equivalent OMg4TiCu octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg4TiCu octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to four Mg2+ and two equivalent Cu1+ atoms to form OMg4Cu2 octahedra that share corners with six OMg4Cu2 octahedra and edges with twelve OMg4TiCu octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four Mg2+ and two equivalent Ti3+ atoms to form OMg4Ti2 octahedra that share corners with six OMg4Cu2 octahedra and edges with twelve OMg4TiCu octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to four Mg2+ and two equivalent Cu1+ atoms to form OMg4Cu2 octahedra that share corners with six OMg4Ti2 octahedra and edges with twelve OMg4TiCu octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.11 Å.