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Title: 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 amore » 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°.« less

Publication Date:
Other Number(s):
mp-776658
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaO; Ba-O
OSTI Identifier:
1304356
DOI:
10.17188/1304356

Citation Formats

The Materials Project. Materials Data on BaO by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304356.
The Materials Project. Materials Data on BaO by Materials Project. United States. doi:10.17188/1304356.
The Materials Project. 2020. "Materials Data on BaO by Materials Project". United States. doi:10.17188/1304356. https://www.osti.gov/servlets/purl/1304356. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1304356,
title = {Materials Data on BaO by Materials Project},
author = {The Materials Project},
abstractNote = {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°.},
doi = {10.17188/1304356},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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