U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba4Ca(BiO4)3 by Materials Project
Abstract
Ba4Ca(BiO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent CaO6 octahedra, and faces with six equivalent BiO6 octahedra. All Ba–O bond lengths are 3.10 Å. Ca is bonded to six equivalent O atoms to form CaO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.28 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent BiO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.19 Å) Bi–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four equivalent Ba, one Ca, and one Bi atom. In the second O site, O is bonded to four equivalent Ba and two equivalentmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1147549
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ba4Ca(BiO4)3; Ba-Bi-Ca-O
- OSTI Identifier:
- 1751834
- DOI:
- https://doi.org/10.17188/1751834
Citation Formats
The Materials Project. Materials Data on Ba4Ca(BiO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1751834.
The Materials Project. Materials Data on Ba4Ca(BiO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1751834
The Materials Project. 2020.
"Materials Data on Ba4Ca(BiO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1751834. https://www.osti.gov/servlets/purl/1751834. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1751834,
title = {Materials Data on Ba4Ca(BiO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4Ca(BiO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent CaO6 octahedra, and faces with six equivalent BiO6 octahedra. All Ba–O bond lengths are 3.10 Å. Ca is bonded to six equivalent O atoms to form CaO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.28 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent BiO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.19 Å) Bi–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four equivalent Ba, one Ca, and one Bi atom. In the second O site, O is bonded to four equivalent Ba and two equivalent Bi atoms to form a mixture of distorted face and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},
doi = {10.17188/1751834},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}