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Title: Materials Data on Na2Si(S2O7)3 by Materials Project

Abstract

Na2Si(S2O7)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two 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 2.36–2.75 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.64 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.78–1.80 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 SiO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SiO6 octahedra,more » a cornercorner with one NaO6 pentagonal pyramid, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SiO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. 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 SiO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. 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 SiO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of S–O bond distances ranging from 1.42–1.66 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SiO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. 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 Si4+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. 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 Si4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ 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 distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Na1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees 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 150 degrees geometry to one Na1+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-1020159
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; Na2Si(S2O7)3; Na-O-S-Si
OSTI Identifier:
1350655
DOI:
10.17188/1350655

Citation Formats

The Materials Project. Materials Data on Na2Si(S2O7)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1350655.
The Materials Project. Materials Data on Na2Si(S2O7)3 by Materials Project. United States. doi:10.17188/1350655.
The Materials Project. 2020. "Materials Data on Na2Si(S2O7)3 by Materials Project". United States. doi:10.17188/1350655. https://www.osti.gov/servlets/purl/1350655. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1350655,
title = {Materials Data on Na2Si(S2O7)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Si(S2O7)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two 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 2.36–2.75 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.64 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.78–1.80 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 SiO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SiO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SiO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. 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 SiO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. 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 SiO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of S–O bond distances ranging from 1.42–1.66 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SiO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. 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 Si4+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. 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 Si4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ 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 distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Na1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees 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 150 degrees geometry to one Na1+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom.},
doi = {10.17188/1350655},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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