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Title: Materials Data on Na3Mg3In(SO4)6 by Materials Project

Abstract

Na3Mg3In(SO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.17–2.70 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.15–2.60 Å. In the third 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 1.89–2.70 Å. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.01–2.75 Å. In the fifth 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 1.91–2.72 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.07–2.24 Å. There are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bondedmore » in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.81–2.50 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.75–2.61 Å. In the third Mg2+ site, Mg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.80–2.48 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.79–2.57 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.84–2.12 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.81–2.49 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of In–O bond distances ranging from 1.78–2.17 Å. In the second In3+ site, In3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of In–O bond distances ranging from 1.77–2.16 Å. There are twelve inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.13–2.02 Å. In the second S6+ site, S6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.29–1.94 Å. In the third S6+ site, S6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.39–1.74 Å. In the fourth S6+ site, S6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.33–1.75 Å. In the fifth S6+ site, S6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.28–1.92 Å. In the sixth S6+ site, S6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.18–1.99 Å. In the seventh S6+ site, S6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.18–2.01 Å. In the eighth S6+ site, S6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.27–1.92 Å. In the ninth S6+ site, S6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.35–1.73 Å. In the tenth S6+ site, S6+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.38–1.75 Å. In the eleventh S6+ site, S6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.31–1.94 Å. In the twelfth S6+ site, S6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.16–2.01 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mg2+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one In3+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one In3+, and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one S6+ atom. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mg2+, and one S6+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the fortieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Mg2+, and one S6+ atom. In the forty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the forty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S6+ atom. In the forty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one S6+ atom. In the forty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the forty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S6+ atom. In the forty-seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S6+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-532701
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; Na3Mg3In(SO4)6; In-Mg-Na-O-S
OSTI Identifier:
1263467
DOI:
10.17188/1263467

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na3Mg3In(SO4)6 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1263467.
Persson, Kristin, & Project, Materials. Materials Data on Na3Mg3In(SO4)6 by Materials Project. United States. doi:10.17188/1263467.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on Na3Mg3In(SO4)6 by Materials Project". United States. doi:10.17188/1263467. https://www.osti.gov/servlets/purl/1263467. Pub date:Thu Feb 20 00:00:00 EST 2014
@article{osti_1263467,
title = {Materials Data on Na3Mg3In(SO4)6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na3Mg3In(SO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.17–2.70 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.15–2.60 Å. In the third 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 1.89–2.70 Å. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.01–2.75 Å. In the fifth 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 1.91–2.72 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.07–2.24 Å. There are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.81–2.50 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.75–2.61 Å. In the third Mg2+ site, Mg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.80–2.48 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.79–2.57 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.84–2.12 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.81–2.49 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of In–O bond distances ranging from 1.78–2.17 Å. In the second In3+ site, In3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of In–O bond distances ranging from 1.77–2.16 Å. There are twelve inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.13–2.02 Å. In the second S6+ site, S6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.29–1.94 Å. In the third S6+ site, S6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.39–1.74 Å. In the fourth S6+ site, S6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.33–1.75 Å. In the fifth S6+ site, S6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.28–1.92 Å. In the sixth S6+ site, S6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.18–1.99 Å. In the seventh S6+ site, S6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.18–2.01 Å. In the eighth S6+ site, S6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.27–1.92 Å. In the ninth S6+ site, S6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.35–1.73 Å. In the tenth S6+ site, S6+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.38–1.75 Å. In the eleventh S6+ site, S6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.31–1.94 Å. In the twelfth S6+ site, S6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.16–2.01 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mg2+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one In3+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one In3+, and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one In3+, and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one S6+ atom. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mg2+, and one S6+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the fortieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Mg2+, and one S6+ atom. In the forty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the forty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S6+ atom. In the forty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one S6+ atom. In the forty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the forty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S6+ atom. In the forty-seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S6+ atom.},
doi = {10.17188/1263467},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}

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