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Materials Data on MgGeO3 by Materials Project

MgGeO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.40 Å. Ge4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There is two shorter (1.93 Å) and four longer (1.94 Å) Ge–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Mg2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Ge4+ atoms to form distorted corner-sharing OMg2Ge2 tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on MgGeO3 by Materials Project

MgGeO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form distorted MgO6 octahedra that share corners with nine equivalent GeO6 octahedra, edges with three equivalent MgO6 octahedra, and a faceface with one GeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are three shorter (2.04 Å) and three longer (2.21 Å) Mg–O bond lengths. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with nine equivalent MgO6 octahedra, edges with three equivalent GeO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There is three shorter (1.89 Å) and three longer (1.98 Å) Ge–O bond length. O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on MgGeO3 by Materials Project

MgGeO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent GeO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.17 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with eight equivalent GeO4 tetrahedra and edges with three equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.24 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with seven MgO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Ge–O bond distances ranging from 1.72–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Ge4+ atom. In the third O2- site, O2- is bonded to three Mg2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OMg3Ge trigonal pyramids.

36 MATERIALS SCIENCE↗

Materials Data on MgGeO3 by Materials Project

MgGeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to twelve equivalent O2- atoms to form MgO12 cuboctahedra that share corners with twelve equivalent MgO12 cuboctahedra, faces with six equivalent MgO12 cuboctahedra, and faces with eight equivalent GeO6 octahedra. All Mg–O bond lengths are 2.63 Å. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent GeO6 octahedra and faces with eight equivalent MgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–O bond lengths are 1.86 Å. O2- is bonded in a distorted linear geometry to four equivalent Mg2+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗