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Title: Materials Data on KNa3Al12Si12(HO6)8 by Materials Project

Abstract

KNa3Al12Si12(HO6)8 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. K is bonded to six O atoms to form distorted KO6 octahedra that share corners with two equivalent AlO4 tetrahedra and corners with ten SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.64–2.80 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.53–3.01 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent AlO4 tetrahedra and corners with ten SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.45–2.92 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner withmore » one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two AlO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.99 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one KO6 octahedra, corners with two AlO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one KO6 octahedra, a cornercorner with one NaO6 octahedra, corners with two AlO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one KO6 octahedra, a cornercorner with one NaO6 octahedra, corners with two equivalent AlO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one KO6 octahedra, a cornercorner with one NaO6 octahedra, corners with two AlO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–70°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one KO6 octahedra, a cornercorner with one NaO6 octahedra, corners with two equivalent AlO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one KO6 octahedra, corners with two AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–73°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Na, one Al, and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one H atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two 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. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one K, one Al, and one Si atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one K and two Si atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Al and one H atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the twelfth O site, O is bonded in a trigonal planar geometry to two equivalent Al and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Al and one H atom. In the seventeenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the twentieth O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the twenty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Al and one H atom. In the twenty-third O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom.« less

Publication Date:
Other Number(s):
mp-1205072
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; KNa3Al12Si12(HO6)8; Al-H-K-Na-O-Si
OSTI Identifier:
1672756
DOI:
https://doi.org/10.17188/1672756

Citation Formats

The Materials Project. Materials Data on KNa3Al12Si12(HO6)8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1672756.
The Materials Project. Materials Data on KNa3Al12Si12(HO6)8 by Materials Project. United States. doi:https://doi.org/10.17188/1672756
The Materials Project. 2019. "Materials Data on KNa3Al12Si12(HO6)8 by Materials Project". United States. doi:https://doi.org/10.17188/1672756. https://www.osti.gov/servlets/purl/1672756. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1672756,
title = {Materials Data on KNa3Al12Si12(HO6)8 by Materials Project},
author = {The Materials Project},
abstractNote = {KNa3Al12Si12(HO6)8 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. K is bonded to six O atoms to form distorted KO6 octahedra that share corners with two equivalent AlO4 tetrahedra and corners with ten SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.64–2.80 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.53–3.01 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent AlO4 tetrahedra and corners with ten SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.45–2.92 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two AlO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.99 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one KO6 octahedra, corners with two AlO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one KO6 octahedra, a cornercorner with one NaO6 octahedra, corners with two AlO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one KO6 octahedra, a cornercorner with one NaO6 octahedra, corners with two equivalent AlO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one KO6 octahedra, a cornercorner with one NaO6 octahedra, corners with two AlO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–70°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one KO6 octahedra, a cornercorner with one NaO6 octahedra, corners with two equivalent AlO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one KO6 octahedra, corners with two AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–73°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Na, one Al, and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one H atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two 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. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one K, one Al, and one Si atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one K and two Si atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Al and one H atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the twelfth O site, O is bonded in a trigonal planar geometry to two equivalent Al and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Al and one H atom. In the seventeenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the twentieth O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the twenty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Al and one H atom. In the twenty-third O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom.},
doi = {10.17188/1672756},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}