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Title: Materials Data on KNa3Al4(SiO4)4 by Materials Project

Abstract

KNa3Al4Si4O16 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are three shorter (2.67 Å) and three longer (2.73 Å) K–O bond lengths. Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.83 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.75 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.75–1.83 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 a cornercorner with one AlO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spreadmore » of Si–O bond distances ranging from 1.63–1.74 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Si4+, and one O2- atom. The O–O bond length is 1.50 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three equivalent Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Al3+, and one O2- atom.« less

Publication Date:
Other Number(s):
mp-540861
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; KNa3Al4(SiO4)4; Al-K-Na-O-Si
OSTI Identifier:
1264841
DOI:
https://doi.org/10.17188/1264841

Citation Formats

The Materials Project. Materials Data on KNa3Al4(SiO4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1264841.
The Materials Project. Materials Data on KNa3Al4(SiO4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1264841
The Materials Project. 2020. "Materials Data on KNa3Al4(SiO4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1264841. https://www.osti.gov/servlets/purl/1264841. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1264841,
title = {Materials Data on KNa3Al4(SiO4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {KNa3Al4Si4O16 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are three shorter (2.67 Å) and three longer (2.73 Å) K–O bond lengths. Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.83 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.75 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.75–1.83 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 a cornercorner with one AlO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.74 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Si4+, and one O2- atom. The O–O bond length is 1.50 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three equivalent Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Al3+, and one O2- atom.},
doi = {10.17188/1264841},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}