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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba3SiO by Materials Project

Ba3SiO is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a linear geometry to four equivalent Si4- and two equivalent O2- atoms. All Ba–Si bond lengths are 3.84 Å. Both Ba–O bond lengths are 2.71 Å. Si4- is bonded to twelve equivalent Ba2+ atoms to form SiBa12 cuboctahedra that share corners with twelve equivalent SiBa12 cuboctahedra, faces with six equivalent SiBa12 cuboctahedra, and faces with eight equivalent OBa6 octahedra. O2- is bonded to six equivalent Ba2+ atoms to form OBa6 octahedra that share corners with six equivalent OBa6 octahedra and faces with eight equivalent SiBa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SiO by Materials Project

Ba3SiO is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent Si4- and two equivalent O2- atoms. There are one shorter (3.35 Å) and one longer (3.42 Å) Ba–Si bond lengths. Both Ba–O bond lengths are 2.79 Å. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to three equivalent Si4- and two equivalent O2- atoms. There are a spread of Ba–Si bond distances ranging from 3.32–3.77 Å. There are one shorter (2.77 Å) and one longer (2.83 Å) Ba–O bond lengths. Si4- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°.

36 MATERIALS SCIENCE↗