U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K4Ba(SiO3)3 by Materials Project
Abstract
K4BaSi3O9 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.39 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.05 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.91–3.27 Å. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.65–2.81 Å. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.04 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedramore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-976307
- 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; K4Ba(SiO3)3; Ba-K-O-Si
- OSTI Identifier:
- 1315177
- DOI:
- https://doi.org/10.17188/1315177
Citation Formats
The Materials Project. Materials Data on K4Ba(SiO3)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1315177.
The Materials Project. Materials Data on K4Ba(SiO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1315177
The Materials Project. 2020.
"Materials Data on K4Ba(SiO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1315177. https://www.osti.gov/servlets/purl/1315177. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1315177,
title = {Materials Data on K4Ba(SiO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K4BaSi3O9 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.39 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.05 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.91–3.27 Å. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.65–2.81 Å. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.04 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–52°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–38°. There is two shorter (1.62 Å) and two longer (1.70 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Ba2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Ba2+, and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ba2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Ba2+, and one Si4+ atom.},
doi = {10.17188/1315177},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}