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Title: Materials Data on KLi3Si12(SnO15)2 by Materials Project

Abstract

KLi3Si12(SnO15)2 crystallizes in the hexagonal P6/mcc space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. All K–O bond lengths are 3.10 Å. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Li–O bond lengths are 1.95 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Sn–O bond lengths are 2.06 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one Si4+ atom.

Authors:
Contributors:
Researcher:
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:
1283891
Report Number(s):
mp-6844
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; KLi3Si12(SnO15)2; K-Li-O-Si-Sn

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KLi3Si12(SnO15)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283891.
Persson, Kristin, & Project, Materials. Materials Data on KLi3Si12(SnO15)2 by Materials Project. United States. https://doi.org/10.17188/1283891
Persson, Kristin, and Project, Materials. Thu . "Materials Data on KLi3Si12(SnO15)2 by Materials Project". United States. https://doi.org/10.17188/1283891. https://www.osti.gov/servlets/purl/1283891.
@article{osti_1283891,
title = {Materials Data on KLi3Si12(SnO15)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KLi3Si12(SnO15)2 crystallizes in the hexagonal P6/mcc space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. All K–O bond lengths are 3.10 Å. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Li–O bond lengths are 1.95 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Sn–O bond lengths are 2.06 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one Si4+ atom.},
doi = {10.17188/1283891},
url = {https://www.osti.gov/biblio/1283891}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}