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DOE OSTI · 1731951

Materials Data on MgTi2ZnO6 by Materials Project

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Abstract

MgTi2ZnO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with nine TiO6 octahedra, edges with three equivalent ZnO6 pentagonal pyramids, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are three shorter (2.06 Å) and three longer (2.19 Å) Mg–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with six equivalent ZnO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are three shorter (1.88 Å) and three longer (2.12 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six equivalent MgO6 octahedra, corners with three equivalent ZnO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and a faceface with one ZnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 44–52°. There are three shorter (1.89 Å) and three longer (2.11 Å) Ti–O bond lengths. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with nine TiO6 octahedra, edges with three equivalent MgO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are three shorter (2.05 Å) and three longer (2.26 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+, two Ti4+, and one Zn2+ atom. In the second O2- site, O2- is bonded to one Mg2+, two Ti4+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OMgTi2Zn trigonal pyramids.

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36 MATERIALS SCIENCEcrystal structureMg-O-Ti-ZnMgTi2ZnO6

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2020-05-03. Materials Data on MgTi2ZnO6 by Materials Project. https://doi.org/10.17188/1731951

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