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Title: Materials Data on KAl(SiO3)2 by Materials Project

Abstract

KAlSi2O6 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.91–3.24 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 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 AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150more » degrees geometry to one K1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one Si4+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1267899
Report Number(s):
mp-554433
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; KAl(SiO3)2; Al-K-O-Si

Citation Formats

The Materials Project. Materials Data on KAl(SiO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267899.
The Materials Project. Materials Data on KAl(SiO3)2 by Materials Project. United States. https://doi.org/10.17188/1267899
The Materials Project. 2020. "Materials Data on KAl(SiO3)2 by Materials Project". United States. https://doi.org/10.17188/1267899. https://www.osti.gov/servlets/purl/1267899.
@article{osti_1267899,
title = {Materials Data on KAl(SiO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KAlSi2O6 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.91–3.24 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 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 AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one Si4+ atom.},
doi = {10.17188/1267899},
url = {https://www.osti.gov/biblio/1267899}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 29 00:00:00 EDT 2020},
month = {Fri May 29 00:00:00 EDT 2020}
}