U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KAl2(SiO3)4 by Materials Project
Abstract
KAl2(SiO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.91–3.25 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–1.98 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to twomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1211834
- 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; KAl2(SiO3)4; Al-K-O-Si
- OSTI Identifier:
- 1688860
- DOI:
- https://doi.org/10.17188/1688860
Citation Formats
The Materials Project. Materials Data on KAl2(SiO3)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1688860.
The Materials Project. Materials Data on KAl2(SiO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1688860
The Materials Project. 2020.
"Materials Data on KAl2(SiO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1688860. https://www.osti.gov/servlets/purl/1688860. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1688860,
title = {Materials Data on KAl2(SiO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {KAl2(SiO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.91–3.25 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–1.98 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Si atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Si atoms. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Al and one Si atom. In the sixth O site, O is bonded in a trigonal planar geometry to two equivalent Al and one Si atom.},
doi = {10.17188/1688860},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}