U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KBa3(BiO3)4 by Materials Project
Abstract
KBa3(BiO3)4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 2.88–3.37 Å. There are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.40 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–3.39 Å. There are two inequivalent Bi+4.25+ sites. In the first Bi+4.25+ site, Bi+4.25+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, faces with two equivalentmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1223500
- 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; KBa3(BiO3)4; Ba-Bi-K-O
- OSTI Identifier:
- 1718542
- DOI:
- https://doi.org/10.17188/1718542
Citation Formats
The Materials Project. Materials Data on KBa3(BiO3)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1718542.
The Materials Project. Materials Data on KBa3(BiO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1718542
The Materials Project. 2020.
"Materials Data on KBa3(BiO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1718542. https://www.osti.gov/servlets/purl/1718542. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1718542,
title = {Materials Data on KBa3(BiO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {KBa3(BiO3)4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 2.88–3.37 Å. There are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.40 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–3.39 Å. There are two inequivalent Bi+4.25+ sites. In the first Bi+4.25+ site, Bi+4.25+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Bi–O bond distances ranging from 2.18–2.25 Å. In the second Bi+4.25+ site, Bi+4.25+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Bi–O bond distances ranging from 2.16–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two equivalent Bi+4.25+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent Bi+4.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent Bi+4.25+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two equivalent Bi+4.25+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, three Ba2+, and two Bi+4.25+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, three Ba2+, and two Bi+4.25+ atoms.},
doi = {10.17188/1718542},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}