DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Na2Al2Si3(HO3)4 by Materials Project

Abstract

Na2Al2Si3(HO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.02–2.58 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.02–2.26 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one H1+ and three O2- atoms. The Na–H bond length is 2.62 Å. There are a spread of Na–O bond distances ranging from 2.18–2.94 Å. In the fourth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to one H1+ and three O2- atoms. The Na–H bond length is 2.25 Å. There are a spread of Na–O bond distances ranging from 1.78–1.98 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 1-coordinate geometry to one H1+ and three O2- atoms. The Al–H bond length is 1.47 Å. There are a spread of Al–O bond distances ranging from 1.32–2.24 Å. In the second Al3+ site, Al3+more » is bonded in a bent 150 degrees geometry to one H1+ and two O2- atoms. The Al–H bond length is 1.09 Å. There is one shorter (1.23 Å) and one longer (2.50 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.58 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.57–2.02 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.36–2.15 Å. In the second Si4+ site, Si4+ is bonded in a 3-coordinate geometry to two H1+ and one O2- atom. There is one shorter (1.60 Å) and one longer (1.77 Å) Si–H bond length. The Si–O bond length is 1.83 Å. In the third Si4+ site, Si4+ is bonded in a 3-coordinate geometry to one H1+ and two O2- atoms. The Si–H bond length is 1.43 Å. There is one shorter (1.46 Å) and one longer (1.70 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.49–2.06 Å. In the fifth Si4+ site, Si4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.39–2.47 Å. In the sixth Si4+ site, Si4+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.33–1.69 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 1-coordinate geometry to one Al3+ and one O2- atom. The H–O bond length is 1.58 Å. In the second H1+ site, H1+ is bonded in a distorted L-shaped geometry to one Si4+ and one O2- atom. The H–O bond length is 1.38 Å. In the third H1+ site, H1+ is bonded in a 1-coordinate geometry to two Na1+ and one Si4+ atom. In the fourth H1+ site, H1+ is bonded in a 1-coordinate geometry to one Al3+ and one Si4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.57 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.18 Å) and one longer (1.46 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.06 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.59 Å) H–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Al3+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and one O2- atom. The O–O bond length is 0.96 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one O2- atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and two O2- atoms. There are one shorter (1.84 Å) and one longer (2.58 Å) O–O bond lengths. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Al3+, one H1+, and two O2- atoms. There is one shorter (1.14 Å) and one longer (1.48 Å) O–O bond length. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and one O2- atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted L-shaped geometry to two Na1+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one O2- atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Si4+, and one O2- atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Al3+, one Si4+, and one O2- atom. In the twentieth O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and two Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-684868
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; Na2Al2Si3(HO3)4; Al-H-Na-O-Si
OSTI Identifier:
1284023
DOI:
https://doi.org/10.17188/1284023

Citation Formats

The Materials Project. Materials Data on Na2Al2Si3(HO3)4 by Materials Project. United States: N. p., 2013. Web. doi:10.17188/1284023.
The Materials Project. Materials Data on Na2Al2Si3(HO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1284023
The Materials Project. 2013. "Materials Data on Na2Al2Si3(HO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1284023. https://www.osti.gov/servlets/purl/1284023. Pub date:Tue Oct 22 00:00:00 EDT 2013
@article{osti_1284023,
title = {Materials Data on Na2Al2Si3(HO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Al2Si3(HO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.02–2.58 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.02–2.26 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one H1+ and three O2- atoms. The Na–H bond length is 2.62 Å. There are a spread of Na–O bond distances ranging from 2.18–2.94 Å. In the fourth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to one H1+ and three O2- atoms. The Na–H bond length is 2.25 Å. There are a spread of Na–O bond distances ranging from 1.78–1.98 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 1-coordinate geometry to one H1+ and three O2- atoms. The Al–H bond length is 1.47 Å. There are a spread of Al–O bond distances ranging from 1.32–2.24 Å. In the second Al3+ site, Al3+ is bonded in a bent 150 degrees geometry to one H1+ and two O2- atoms. The Al–H bond length is 1.09 Å. There is one shorter (1.23 Å) and one longer (2.50 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.58 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.57–2.02 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.36–2.15 Å. In the second Si4+ site, Si4+ is bonded in a 3-coordinate geometry to two H1+ and one O2- atom. There is one shorter (1.60 Å) and one longer (1.77 Å) Si–H bond length. The Si–O bond length is 1.83 Å. In the third Si4+ site, Si4+ is bonded in a 3-coordinate geometry to one H1+ and two O2- atoms. The Si–H bond length is 1.43 Å. There is one shorter (1.46 Å) and one longer (1.70 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.49–2.06 Å. In the fifth Si4+ site, Si4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.39–2.47 Å. In the sixth Si4+ site, Si4+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.33–1.69 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 1-coordinate geometry to one Al3+ and one O2- atom. The H–O bond length is 1.58 Å. In the second H1+ site, H1+ is bonded in a distorted L-shaped geometry to one Si4+ and one O2- atom. The H–O bond length is 1.38 Å. In the third H1+ site, H1+ is bonded in a 1-coordinate geometry to two Na1+ and one Si4+ atom. In the fourth H1+ site, H1+ is bonded in a 1-coordinate geometry to one Al3+ and one Si4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.57 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.18 Å) and one longer (1.46 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.06 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.59 Å) H–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Al3+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and one O2- atom. The O–O bond length is 0.96 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one O2- atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and two O2- atoms. There are one shorter (1.84 Å) and one longer (2.58 Å) O–O bond lengths. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Al3+, one H1+, and two O2- atoms. There is one shorter (1.14 Å) and one longer (1.48 Å) O–O bond length. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and one O2- atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted L-shaped geometry to two Na1+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one O2- atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Si4+, and one O2- atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Al3+, one Si4+, and one O2- atom. In the twentieth O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and two Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one H1+ atom.},
doi = {10.17188/1284023},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2013},
month = {10}
}