Materials Data on BaO by Materials Project

Abstract

BaO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ba–O bond distances ranging from 2.80–2.82 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.07 Å. In the third Ba2+ site, Ba2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ba–O bond distances ranging from 2.74–2.85 Å. In the fourth Ba2+ site, Ba2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ba–O bond distances ranging from 2.75–2.84 Å. In the fifth Ba2+ site, Ba2+ is bonded to six O2- atoms to form edge-sharing BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.76–2.82 Å. In the sixth Ba2+ site, Ba2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ba–O bond distances ranging from 2.74–2.84 Å. In the seventh Ba2+ site, Ba2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ba–O bond distances ranging from 2.73–2.86 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.07 Å. In the ninth Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ba–O bond distances ranging from 2.80–2.82 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to six Ba2+ atoms to form a mixture of face, edge, and corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the second O2- site, O2- is bonded to six Ba2+ atoms to form a mixture of face, edge, and corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 1–51°. In the third O2- site, O2- is bonded to six Ba2+ atoms to form a mixture of edge and corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth O2- site, O2- is bonded to six Ba2+ atoms to form a mixture of face, edge, and corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. In the fifth O2- site, O2- is bonded to six Ba2+ atoms to form a mixture of face, edge, and corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. In the sixth O2- site, O2- is bonded to six Ba2+ atoms to form a mixture of face, edge, and corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the seventh O2- site, O2- is bonded to six Ba2+ atoms to form a mixture of edge and corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded to six Ba2+ atoms to form a mixture of face, edge, and corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–51°.