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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaMg(CO3)2 by Materials Project

BaMg(CO3)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra and edges with six equivalent MgO6 octahedra. All Ba–O bond lengths are 2.98 Å. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share edges with six equivalent BaO12 cuboctahedra. All Mg–O bond lengths are 2.08 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Mg2+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMg(CO2)2 by Materials Project

BaMg(CO2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.79 Å) and four longer (2.83 Å) Ba–O bond lengths. Mg2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mg–O bond lengths are 2.18 Å. C2+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.32 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Mg2+, and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMg(CO3)2 by Materials Project

BaMg(CO3)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra and edges with six equivalent MgO6 octahedra. There are six shorter (2.85 Å) and six longer (3.11 Å) Ba–O bond lengths. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share edges with six equivalent BaO12 cuboctahedra. All Mg–O bond lengths are 2.09 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mg2+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMg(FeO2)4 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 BaMg by Materials Project

BaMg1 is Tetraauricupride structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. There are two shorter (3.78 Å) and six longer (3.80 Å) Ba–Mg bond lengths. Mg is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.

36 MATERIALS SCIENCE↗