U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaCa3O4 by Materials Project
Abstract
BaCa3O4 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 and edges with twelve equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.55 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent BaO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Ca2+ atoms to form OCa6 octahedra that share corners with six equivalent OCa6 octahedra and edges with twelve OBa2Ca4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Ca2+ atoms to form OBa2Ca4 octahedra that share corners with six equivalent OBa2Ca4 octahedra and edges with twelve OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Ca bond lengths are 2.55 Å. In the third O2- site,more »
- Publication Date:
- Other Number(s):
- mp-1019541
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-Ca-O; BaCa3O4; crystal structure
- OSTI Identifier:
- 1350554
- DOI:
- https://doi.org/10.17188/1350554
Citation Formats
Materials Data on BaCa3O4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1350554.
Materials Data on BaCa3O4 by Materials Project. United States. doi:https://doi.org/10.17188/1350554
2020.
"Materials Data on BaCa3O4 by Materials Project". United States. doi:https://doi.org/10.17188/1350554. https://www.osti.gov/servlets/purl/1350554. Pub date:Thu Jul 23 04:00:00 UTC 2020
@article{osti_1350554,
title = {Materials Data on BaCa3O4 by Materials Project},
abstractNote = {BaCa3O4 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 and edges with twelve equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.55 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent BaO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Ca2+ atoms to form OCa6 octahedra that share corners with six equivalent OCa6 octahedra and edges with twelve OBa2Ca4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Ca2+ atoms to form OBa2Ca4 octahedra that share corners with six equivalent OBa2Ca4 octahedra and edges with twelve OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Ca bond lengths are 2.55 Å. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Ca2+ atoms to form OBa2Ca4 octahedra that share corners with six equivalent OBa2Ca4 octahedra and edges with twelve OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Ca2+ atoms to form OBa2Ca4 octahedra that share corners with six equivalent OBa2Ca4 octahedra and edges with twelve OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1350554},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}