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Title: Materials Data on Ba3CaO4 by Materials Project

Abstract

Ba3CaO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight equivalent BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.74 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with twelve equivalent BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Ba2+ atoms to form OBa6 octahedra that share corners with six equivalent OBa6 octahedra and edges with twelve OBa4Ca2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ca2+ atoms to form OBa4Ca2 octahedra that share corners with six equivalent OBa4Ca2 octahedra and edges with twelve OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Ba bond lengths are 2.74 Å. In the third O2- site,more » O2- is bonded to four equivalent Ba2+ and two equivalent Ca2+ atoms to form OBa4Ca2 octahedra that share corners with six equivalent OBa4Ca2 octahedra and edges with twelve OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ca2+ atoms to form OBa4Ca2 octahedra that share corners with six equivalent OBa4Ca2 octahedra and edges with twelve OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-1078915
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; Ba3CaO4; Ba-Ca-O
OSTI Identifier:
1747202
DOI:
https://doi.org/10.17188/1747202

Citation Formats

The Materials Project. Materials Data on Ba3CaO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747202.
The Materials Project. Materials Data on Ba3CaO4 by Materials Project. United States. doi:https://doi.org/10.17188/1747202
The Materials Project. 2020. "Materials Data on Ba3CaO4 by Materials Project". United States. doi:https://doi.org/10.17188/1747202. https://www.osti.gov/servlets/purl/1747202. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1747202,
title = {Materials Data on Ba3CaO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3CaO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight equivalent BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.74 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with twelve equivalent BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Ba2+ atoms to form OBa6 octahedra that share corners with six equivalent OBa6 octahedra and edges with twelve OBa4Ca2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ca2+ atoms to form OBa4Ca2 octahedra that share corners with six equivalent OBa4Ca2 octahedra and edges with twelve OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Ba bond lengths are 2.74 Å. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ca2+ atoms to form OBa4Ca2 octahedra that share corners with six equivalent OBa4Ca2 octahedra and edges with twelve OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ca2+ atoms to form OBa4Ca2 octahedra that share corners with six equivalent OBa4Ca2 octahedra and edges with twelve OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1747202},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}