U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KBiO3 by Materials Project
Abstract
KBiO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.78 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.09 Å. There are three inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are two shorter (2.14 Å) and four longer (2.17 Å) Bi–O bond lengths. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Bi–O bond distances ranging from 2.13–2.18 Å. In the third Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There aremore »
- Publication Date:
- Other Number(s):
- mp-863367
- 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; Bi-K-O; KBiO3; crystal structure
- OSTI Identifier:
- 1309833
- DOI:
- https://doi.org/10.17188/1309833
Citation Formats
Materials Data on KBiO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1309833.
Materials Data on KBiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1309833
2020.
"Materials Data on KBiO3 by Materials Project". United States. doi:https://doi.org/10.17188/1309833. https://www.osti.gov/servlets/purl/1309833. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1309833,
title = {Materials Data on KBiO3 by Materials Project},
abstractNote = {KBiO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.78 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.09 Å. There are three inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are two shorter (2.14 Å) and four longer (2.17 Å) Bi–O bond lengths. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Bi–O bond distances ranging from 2.13–2.18 Å. In the third Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Bi–O bond distances ranging from 2.13–2.19 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Bi5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Bi5+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent Bi5+ atoms. In the fourth O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form a mixture of distorted edge and corner-sharing OK2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Bi5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Bi5+ atoms. In the seventh O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form a mixture of distorted edge and corner-sharing OK2Bi2 tetrahedra.},
doi = {10.17188/1309833},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}