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Title: Materials Data on Na2Sn(S2O7)3 by Materials Project

Abstract

Na2Sn(S2O7)3 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.53 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.51 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.09 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SO4 tetrahedra. All Sn–O bond lengths are 2.07 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SO4 tetrahedra. All Sn–O bond lengths are 2.08 Å. There are six inequivalent S6+ sites. In themore » first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two equivalent NaO6 octahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two equivalent NaO6 octahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–53°. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two equivalent NaO6 octahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two equivalent NaO6 octahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two equivalent NaO6 octahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–47°. There are a spread of S–O bond distances ranging from 1.43–1.67 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two equivalent NaO6 octahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–54°. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S6+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1696369
Report Number(s):
mp-1202012
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Na2Sn(S2O7)3; Na-O-S-Sn

Citation Formats

The Materials Project. Materials Data on Na2Sn(S2O7)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1696369.
The Materials Project. Materials Data on Na2Sn(S2O7)3 by Materials Project. United States. https://doi.org/10.17188/1696369
The Materials Project. 2019. "Materials Data on Na2Sn(S2O7)3 by Materials Project". United States. https://doi.org/10.17188/1696369. https://www.osti.gov/servlets/purl/1696369.
@article{osti_1696369,
title = {Materials Data on Na2Sn(S2O7)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Sn(S2O7)3 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.53 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.51 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.09 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SO4 tetrahedra. All Sn–O bond lengths are 2.07 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SO4 tetrahedra. All Sn–O bond lengths are 2.08 Å. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two equivalent NaO6 octahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two equivalent NaO6 octahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–53°. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two equivalent NaO6 octahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two equivalent NaO6 octahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two equivalent NaO6 octahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–47°. There are a spread of S–O bond distances ranging from 1.43–1.67 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two equivalent NaO6 octahedra, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–54°. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S6+ atom.},
doi = {10.17188/1696369},
url = {https://www.osti.gov/biblio/1696369}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}