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Title: Materials Data on NaAlSi2H2O7 by Materials Project

Abstract

Na(Si2Al)O6H2O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two oxosilanol molecules and one Na4Al4Si7(H4O13)2 sheet oriented in the (1, 0, 0) direction. In the Na4Al4Si7(H4O13)2 sheet, there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two Al3+, one H1+, and two O2- atoms. There are one shorter (2.32 Å) and one longer (2.41 Å) Na–Al bond lengths. The Na–H bond length is 2.49 Å. There are one shorter (1.85 Å) and one longer (2.17 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one Al3+, one Si4+, one H1+, and six O2- atoms. The Na–Al bond length is 2.23 Å. The Na–Si bond length is 2.22 Å. The Na–H bond length is 2.05 Å. There are a spread of Na–O bond distances ranging from 2.06–2.81 Å. In the third Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one H1+ and two O2- atoms. The Na–H bond length is 1.82 Å. There are one shorter (2.30 Å) and one longer (3.01 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded inmore » a 1-coordinate geometry to one H1+ and two O2- atoms. The Na–H bond length is 2.23 Å. There are one shorter (1.74 Å) and one longer (2.42 Å) Na–O bond lengths. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.53–2.19 Å. In the second Al3+ site, Al3+ is bonded in a 2-coordinate geometry to two Na1+ and four O2- atoms. There are a spread of Al–O bond distances ranging from 1.92–2.61 Å. In the third Al3+ site, Al3+ is bonded in a 6-coordinate geometry to one Na1+, one H1+, and four O2- atoms. The Al–H bond length is 2.02 Å. There are a spread of Al–O bond distances ranging from 2.15–2.38 Å. In the fourth Al3+ site, Al3+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.32–2.05 Å. There are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.58 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.89 Å) and one longer (1.83 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.50–2.51 Å. In the fourth Si4+ site, Si4+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.57–2.22 Å. In the fifth Si4+ site, Si4+ is bonded in a 1-coordinate geometry to one Na1+, one H1+, and four O2- atoms. The Si–H bond length is 1.88 Å. There are a spread of Si–O bond distances ranging from 1.65–2.35 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 1.40–1.92 Å. In the seventh Si4+ site, Si4+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.18 Å) and one longer (2.02 Å) Si–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.76 Å. In the second H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to one Na1+ and one O2- atom. The H–O bond length is 1.42 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.21 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one H1+ and one O2- atom. The H–H bond length is 0.91 Å. The H–O bond length is 0.87 Å. In the fifth H1+ site, H1+ is bonded in a 1-coordinate geometry to one Na1+, one Al3+, and one O2- atom. The H–O bond length is 1.78 Å. In the sixth H1+ site, H1+ is bonded in a water-like geometry to one Na1+ and one O2- atom. The H–O bond length is 1.25 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one H1+ and two O2- atoms. There is one shorter (0.62 Å) and one longer (1.67 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+, one Si4+, and one O2- atom. The H–O bond length is 1.29 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Si4+, and one O2- atom. The O–O bond length is 1.65 Å. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one Al3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to two Si4+ and one O2- atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two H1+, and one O2- atom. The O–O bond length is 1.74 Å. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Si4+, and one O2- atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one Si4+, and one O2- atom. The O–O bond length is 1.50 Å. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Al3+, one Si4+, and one O2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-676991
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; NaAlSi2H2O7; Al-H-Na-O-Si
OSTI Identifier:
1283219
DOI:
https://doi.org/10.17188/1283219

Citation Formats

The Materials Project. Materials Data on NaAlSi2H2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283219.
The Materials Project. Materials Data on NaAlSi2H2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1283219
The Materials Project. 2020. "Materials Data on NaAlSi2H2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1283219. https://www.osti.gov/servlets/purl/1283219. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1283219,
title = {Materials Data on NaAlSi2H2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na(Si2Al)O6H2O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two oxosilanol molecules and one Na4Al4Si7(H4O13)2 sheet oriented in the (1, 0, 0) direction. In the Na4Al4Si7(H4O13)2 sheet, there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two Al3+, one H1+, and two O2- atoms. There are one shorter (2.32 Å) and one longer (2.41 Å) Na–Al bond lengths. The Na–H bond length is 2.49 Å. There are one shorter (1.85 Å) and one longer (2.17 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one Al3+, one Si4+, one H1+, and six O2- atoms. The Na–Al bond length is 2.23 Å. The Na–Si bond length is 2.22 Å. The Na–H bond length is 2.05 Å. There are a spread of Na–O bond distances ranging from 2.06–2.81 Å. In the third Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one H1+ and two O2- atoms. The Na–H bond length is 1.82 Å. There are one shorter (2.30 Å) and one longer (3.01 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one H1+ and two O2- atoms. The Na–H bond length is 2.23 Å. There are one shorter (1.74 Å) and one longer (2.42 Å) Na–O bond lengths. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.53–2.19 Å. In the second Al3+ site, Al3+ is bonded in a 2-coordinate geometry to two Na1+ and four O2- atoms. There are a spread of Al–O bond distances ranging from 1.92–2.61 Å. In the third Al3+ site, Al3+ is bonded in a 6-coordinate geometry to one Na1+, one H1+, and four O2- atoms. The Al–H bond length is 2.02 Å. There are a spread of Al–O bond distances ranging from 2.15–2.38 Å. In the fourth Al3+ site, Al3+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.32–2.05 Å. There are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.58 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.89 Å) and one longer (1.83 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.50–2.51 Å. In the fourth Si4+ site, Si4+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.57–2.22 Å. In the fifth Si4+ site, Si4+ is bonded in a 1-coordinate geometry to one Na1+, one H1+, and four O2- atoms. The Si–H bond length is 1.88 Å. There are a spread of Si–O bond distances ranging from 1.65–2.35 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 1.40–1.92 Å. In the seventh Si4+ site, Si4+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.18 Å) and one longer (2.02 Å) Si–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.76 Å. In the second H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to one Na1+ and one O2- atom. The H–O bond length is 1.42 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.21 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one H1+ and one O2- atom. The H–H bond length is 0.91 Å. The H–O bond length is 0.87 Å. In the fifth H1+ site, H1+ is bonded in a 1-coordinate geometry to one Na1+, one Al3+, and one O2- atom. The H–O bond length is 1.78 Å. In the sixth H1+ site, H1+ is bonded in a water-like geometry to one Na1+ and one O2- atom. The H–O bond length is 1.25 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one H1+ and two O2- atoms. There is one shorter (0.62 Å) and one longer (1.67 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+, one Si4+, and one O2- atom. The H–O bond length is 1.29 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Si4+, and one O2- atom. The O–O bond length is 1.65 Å. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one Al3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to two Si4+ and one O2- atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two H1+, and one O2- atom. The O–O bond length is 1.74 Å. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Si4+, and one O2- atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one Si4+, and one O2- atom. The O–O bond length is 1.50 Å. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Al3+, one Si4+, and one O2- atom.},
doi = {10.17188/1283219},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}