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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg(BiO3)2 by Materials Project

MgBi2O6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with eight equivalent BiO6 octahedra and edges with two equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Mg–O bond lengths are 2.11 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with four equivalent BiO6 octahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Bi–O bond distances ranging from 2.14–2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Bi5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Bi5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrMg(BiO3)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi(BiO3)2 by Materials Project

MgTi(BiO3)2 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 MgO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–31°. There are three shorter (2.05 Å) and three longer (2.20 Å) Mg–O bond lengths. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 25–31°. There are three shorter (1.90 Å) and three longer (2.12 Å) Ti–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.55 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.42 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Ti4+, and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+, one Ti4+, and two Bi3+ atoms.

36 MATERIALS SCIENCE↗