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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba(AuO2)2 by Materials Project

BaAu2O4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.80 Å) and four longer (2.81 Å) Ba–O bond lengths. Au3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. O2- is bonded to two equivalent Ba2+ and two equivalent Au3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Au2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAuO2 by Materials Project

BaAuO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing BaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–45°. There are a spread of Ba–O bond distances ranging from 2.75–2.80 Å. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.05 Å. In the second Au2+ site, Au2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.09 Å) Au–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Au2+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and one Au2+ atom to form a mixture of distorted corner and edge-sharing OBa4Au square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAuO2 by Materials Project

BaAuO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.87 Å. Au2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.17 Å. O2- is bonded to four equivalent Ba2+ and two equivalent Au2+ atoms to form a mixture of edge, face, and corner-sharing OBa4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAuO3 by Materials Project

BaAuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent AuO6 octahedra. All Ba–O bond lengths are 2.98 Å. Au is bonded to six equivalent O atoms to form AuO6 octahedra that share corners with six equivalent AuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–O bond lengths are 2.11 Å. O is bonded to four equivalent Ba and two equivalent Au atoms to form a mixture of corner, edge, and face-sharing OBa4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗