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Title: Materials Data on Na8Al6Si6CO27 by Materials Project

Abstract

Na8Al6Si6CO27 is Chalcostibite-derived structured and crystallizes in the trigonal R3 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 five O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.52 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are one shorter (2.29 Å) and three longer (2.31 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.31 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to six O2- atoms. There are three shorter (2.39 Å) and three longer (2.97 Å) Na–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and corners with four SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length.more » In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra and corners with four SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. 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 NaO4 tetrahedra and corners with four AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and corners with four AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-39823
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; Na8Al6Si6CO27; Al-C-Na-O-Si
OSTI Identifier:
1207701
DOI:
10.17188/1207701

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na8Al6Si6CO27 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207701.
Persson, Kristin, & Project, Materials. Materials Data on Na8Al6Si6CO27 by Materials Project. United States. doi:10.17188/1207701.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na8Al6Si6CO27 by Materials Project". United States. doi:10.17188/1207701. https://www.osti.gov/servlets/purl/1207701. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1207701,
title = {Materials Data on Na8Al6Si6CO27 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na8Al6Si6CO27 is Chalcostibite-derived structured and crystallizes in the trigonal R3 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 five O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.52 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are one shorter (2.29 Å) and three longer (2.31 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.31 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to six O2- atoms. There are three shorter (2.39 Å) and three longer (2.97 Å) Na–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and corners with four SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one NaO4 tetrahedra and corners with four SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. 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 NaO4 tetrahedra and corners with four AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and corners with four AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom.},
doi = {10.17188/1207701},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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