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Title: Materials Data on K4Si23 by Materials Project

Abstract

K4Si23 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to twenty Si+0.17- atoms. There are eight shorter (3.31 Å) and twelve longer (3.40 Å) K–Si bond lengths. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve Si+0.17- atoms. There are eight shorter (3.49 Å) and four longer (3.66 Å) K–Si bond lengths. In the third K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve Si+0.17- atoms. There are eight shorter (3.49 Å) and four longer (3.66 Å) K–Si bond lengths. There are ten inequivalent Si+0.17- sites. In the first Si+0.17- site, Si+0.17- is bonded in a 7-coordinate geometry to three K1+ and four Si+0.17- atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.46 Å. In the second Si+0.17- site, Si+0.17- is bonded in a 7-coordinate geometry to three K1+ and four Si+0.17- atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.46 Å. In the third Si+0.17- site, Si+0.17- is bonded in a 7-coordinate geometry to three K1+ and four Si+0.17- atoms. There are a spread ofmore » Si–Si bond distances ranging from 2.39–2.46 Å. In the fourth Si+0.17- site, Si+0.17- is bonded to four K1+ and four Si+0.17- atoms to form a mixture of distorted corner and edge-sharing SiK4Si4 tetrahedra. The Si–Si bond length is 2.42 Å. In the fifth Si+0.17- site, Si+0.17- is bonded to four equivalent K1+ and four equivalent Si+0.17- atoms to form distorted corner-sharing SiK4Si4 tetrahedra. All Si–Si bond lengths are 2.42 Å. In the sixth Si+0.17- site, Si+0.17- is bonded in a distorted body-centered cubic geometry to four equivalent K1+ and four equivalent Si+0.17- atoms. In the seventh Si+0.17- site, Si+0.17- is bonded in a 5-coordinate geometry to one K1+ and four Si+0.17- atoms. There are one shorter (2.34 Å) and one longer (2.39 Å) Si–Si bond lengths. In the eighth Si+0.17- site, Si+0.17- is bonded in a 5-coordinate geometry to one K1+ and four Si+0.17- atoms. There are one shorter (2.34 Å) and one longer (2.39 Å) Si–Si bond lengths. In the ninth Si+0.17- site, Si+0.17- is bonded in a 7-coordinate geometry to three K1+ and four Si+0.17- atoms. In the tenth Si+0.17- site, Si+0.17- is bonded in a 7-coordinate geometry to three K1+ and four Si+0.17- atoms. The Si–Si bond length is 2.46 Å.« less

Publication Date:
Other Number(s):
mp-531
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; K4Si23; K-Si
OSTI Identifier:
1263288
DOI:
https://doi.org/10.17188/1263288

Citation Formats

The Materials Project. Materials Data on K4Si23 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263288.
The Materials Project. Materials Data on K4Si23 by Materials Project. United States. doi:https://doi.org/10.17188/1263288
The Materials Project. 2020. "Materials Data on K4Si23 by Materials Project". United States. doi:https://doi.org/10.17188/1263288. https://www.osti.gov/servlets/purl/1263288. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1263288,
title = {Materials Data on K4Si23 by Materials Project},
author = {The Materials Project},
abstractNote = {K4Si23 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to twenty Si+0.17- atoms. There are eight shorter (3.31 Å) and twelve longer (3.40 Å) K–Si bond lengths. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve Si+0.17- atoms. There are eight shorter (3.49 Å) and four longer (3.66 Å) K–Si bond lengths. In the third K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve Si+0.17- atoms. There are eight shorter (3.49 Å) and four longer (3.66 Å) K–Si bond lengths. There are ten inequivalent Si+0.17- sites. In the first Si+0.17- site, Si+0.17- is bonded in a 7-coordinate geometry to three K1+ and four Si+0.17- atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.46 Å. In the second Si+0.17- site, Si+0.17- is bonded in a 7-coordinate geometry to three K1+ and four Si+0.17- atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.46 Å. In the third Si+0.17- site, Si+0.17- is bonded in a 7-coordinate geometry to three K1+ and four Si+0.17- atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.46 Å. In the fourth Si+0.17- site, Si+0.17- is bonded to four K1+ and four Si+0.17- atoms to form a mixture of distorted corner and edge-sharing SiK4Si4 tetrahedra. The Si–Si bond length is 2.42 Å. In the fifth Si+0.17- site, Si+0.17- is bonded to four equivalent K1+ and four equivalent Si+0.17- atoms to form distorted corner-sharing SiK4Si4 tetrahedra. All Si–Si bond lengths are 2.42 Å. In the sixth Si+0.17- site, Si+0.17- is bonded in a distorted body-centered cubic geometry to four equivalent K1+ and four equivalent Si+0.17- atoms. In the seventh Si+0.17- site, Si+0.17- is bonded in a 5-coordinate geometry to one K1+ and four Si+0.17- atoms. There are one shorter (2.34 Å) and one longer (2.39 Å) Si–Si bond lengths. In the eighth Si+0.17- site, Si+0.17- is bonded in a 5-coordinate geometry to one K1+ and four Si+0.17- atoms. There are one shorter (2.34 Å) and one longer (2.39 Å) Si–Si bond lengths. In the ninth Si+0.17- site, Si+0.17- is bonded in a 7-coordinate geometry to three K1+ and four Si+0.17- atoms. In the tenth Si+0.17- site, Si+0.17- is bonded in a 7-coordinate geometry to three K1+ and four Si+0.17- atoms. The Si–Si bond length is 2.46 Å.},
doi = {10.17188/1263288},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}