Materials Data on BaO by Materials Project

Dataset · Wed Apr 29 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1715876· OSTI ID:1715876

The Materials Project

BaO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are five 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 octahedra tilt angles range from 1–2°. There are a spread of Ba–O bond distances ranging from 2.80–2.85 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 2.68–3.08 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 octahedra tilt angles range from 2–3°. There are a spread of Ba–O bond distances ranging from 2.73–2.88 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 2–3°. There are a spread of Ba–O bond distances ranging from 2.74–2.88 Å. In the fifth Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form edge-sharing BaO6 octahedra. There are four shorter (2.77 Å) and two longer (2.83 Å) Ba–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to six Ba2+ atoms to form a mixture of edge, face, and corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to six Ba2+ atoms to form a mixture of edge, face, and corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 1–52°. 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 octahedra tilt angles range from 1–2°. In the fourth O2- site, O2- is bonded to six Ba2+ atoms to form a mixture of edge, face, and corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 1–49°.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1715876
• Report Number(s): mp-1178531
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
BaO
Ba-O