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Title: Materials Data on K2Si(S2O7)3 by Materials Project

Abstract

K2Si(S2O7)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.33 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.46 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 and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. 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 and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There aremore » 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 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 1.43–1.66 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 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. In the fifth 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. 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 47°. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ 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 bent 120 degrees geometry to one K1+ and two S6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two S6+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to two K1+ 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:
1350552
Report Number(s):
mp-1019785
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; K2Si(S2O7)3; K-O-S-Si

Citation Formats

The Materials Project. Materials Data on K2Si(S2O7)3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1350552.
The Materials Project. Materials Data on K2Si(S2O7)3 by Materials Project. United States. https://doi.org/10.17188/1350552
The Materials Project. 2017. "Materials Data on K2Si(S2O7)3 by Materials Project". United States. https://doi.org/10.17188/1350552. https://www.osti.gov/servlets/purl/1350552.
@article{osti_1350552,
title = {Materials Data on K2Si(S2O7)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Si(S2O7)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.33 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.46 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 and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. 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 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 1.43–1.66 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 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 1.43–1.66 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 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. In the fifth 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. 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 47°. There are a spread of S–O bond distances ranging from 1.43–1.66 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ 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 bent 120 degrees geometry to one K1+ and two S6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two S6+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to two K1+ and one S6+ atom.},
doi = {10.17188/1350552},
url = {https://www.osti.gov/biblio/1350552}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu May 11 00:00:00 EDT 2017},
month = {Thu May 11 00:00:00 EDT 2017}
}