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Title: Materials Data on Rb2Si(S2O7)3 by Materials Project

Abstract

Rb2Si(S2O7)3 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.11–3.22 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.23 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six SO4 tetrahedra. All Si–O bond lengths are 1.79 Å. There are two 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 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 1.43–1.67 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 and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of S–O bondmore » distances ranging from 1.43–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two S6+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one S6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1020711
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; Rb2Si(S2O7)3; O-Rb-S-Si
OSTI Identifier:
1351518
DOI:
https://doi.org/10.17188/1351518

Citation Formats

The Materials Project. Materials Data on Rb2Si(S2O7)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1351518.
The Materials Project. Materials Data on Rb2Si(S2O7)3 by Materials Project. United States. doi:https://doi.org/10.17188/1351518
The Materials Project. 2020. "Materials Data on Rb2Si(S2O7)3 by Materials Project". United States. doi:https://doi.org/10.17188/1351518. https://www.osti.gov/servlets/purl/1351518. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1351518,
title = {Materials Data on Rb2Si(S2O7)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2Si(S2O7)3 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.11–3.22 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.23 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six SO4 tetrahedra. All Si–O bond lengths are 1.79 Å. There are two 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 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 1.43–1.67 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 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two S6+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one S6+ atom.},
doi = {10.17188/1351518},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}