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Title: Materials Data on Na4Al2Si6ClO24 by Materials Project

Abstract

Na4Al2Si6O24Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.34 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.81 Å. In the third Na site, Na is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.17–2.23 Å. In the fourth Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.45 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Al–O bond distances ranging from 1.72–1.93 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are amore » spread of Al–O bond distances ranging from 1.70–1.86 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form distorted SiO4 tetrahedra that share an edgeedge with one AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.54–1.74 Å. In the second Si site, Si is bonded to three O and one Cl atom to form edge-sharing SiClO3 tetrahedra. There is one shorter (1.57 Å) and two longer (1.69 Å) Si–O bond length. The Si–Cl bond length is 2.08 Å. In the third Si site, Si is bonded in an L-shaped geometry to two O atoms. There is one shorter (1.71 Å) and one longer (1.74 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.71 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one SiClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na and two O atoms. There is one shorter (1.39 Å) and one longer (1.96 Å) O–O bond length. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one Si atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Na and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one O atom. The O–O bond length is 1.40 Å. In the sixth O site, O is bonded in a linear geometry to two Si atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one O atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two O atoms. The O–O bond length is 1.23 Å. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Si atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one O atom. The O–O bond length is 1.44 Å. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Si atom. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms. In the seventeenth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Si and one O atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twentieth O site, O is bonded in a distorted water-like geometry to one Al, one Si, and one O atom. In the twenty-first O site, O is bonded in an L-shaped geometry to two Si atoms. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the twenty-third O site, O is bonded in a single-bond geometry to one O atom. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Al and one Si atom. Cl is bonded in a single-bond geometry to one Si atom.« less

Authors:
Publication Date:
Other Number(s):
mp-720655
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; Na4Al2Si6ClO24; Al-Cl-Na-O-Si
OSTI Identifier:
1287211
DOI:
https://doi.org/10.17188/1287211

Citation Formats

The Materials Project. Materials Data on Na4Al2Si6ClO24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287211.
The Materials Project. Materials Data on Na4Al2Si6ClO24 by Materials Project. United States. doi:https://doi.org/10.17188/1287211
The Materials Project. 2020. "Materials Data on Na4Al2Si6ClO24 by Materials Project". United States. doi:https://doi.org/10.17188/1287211. https://www.osti.gov/servlets/purl/1287211. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1287211,
title = {Materials Data on Na4Al2Si6ClO24 by Materials Project},
author = {The Materials Project},
abstractNote = {Na4Al2Si6O24Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.34 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.81 Å. In the third Na site, Na is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.17–2.23 Å. In the fourth Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.45 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Al–O bond distances ranging from 1.72–1.93 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.86 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form distorted SiO4 tetrahedra that share an edgeedge with one AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.54–1.74 Å. In the second Si site, Si is bonded to three O and one Cl atom to form edge-sharing SiClO3 tetrahedra. There is one shorter (1.57 Å) and two longer (1.69 Å) Si–O bond length. The Si–Cl bond length is 2.08 Å. In the third Si site, Si is bonded in an L-shaped geometry to two O atoms. There is one shorter (1.71 Å) and one longer (1.74 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.71 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one SiClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na and two O atoms. There is one shorter (1.39 Å) and one longer (1.96 Å) O–O bond length. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one Si atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Na and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one O atom. The O–O bond length is 1.40 Å. In the sixth O site, O is bonded in a linear geometry to two Si atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one O atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two O atoms. The O–O bond length is 1.23 Å. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Si atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one O atom. The O–O bond length is 1.44 Å. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Si atom. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms. In the seventeenth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Si and one O atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twentieth O site, O is bonded in a distorted water-like geometry to one Al, one Si, and one O atom. In the twenty-first O site, O is bonded in an L-shaped geometry to two Si atoms. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the twenty-third O site, O is bonded in a single-bond geometry to one O atom. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Al and one Si atom. Cl is bonded in a single-bond geometry to one Si atom.},
doi = {10.17188/1287211},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}