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Title: Materials Data on K6Na2V2S7O30 by Materials Project

Abstract

K6Na2V2S7O30 crystallizes in the tetragonal P4_32_12 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 eight O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.24 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.33 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.09 Å. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.91 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.34 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.52 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms.more » There are a spread of S–O bond distances ranging from 1.46–1.56 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.57 Å. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.59 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one V5+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one V5+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Na1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Na1+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Na1+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Na1+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V5+, and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-704360
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; K6Na2V2S7O30; K-Na-O-S-V
OSTI Identifier:
1285713
DOI:
https://doi.org/10.17188/1285713

Citation Formats

The Materials Project. Materials Data on K6Na2V2S7O30 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1285713.
The Materials Project. Materials Data on K6Na2V2S7O30 by Materials Project. United States. doi:https://doi.org/10.17188/1285713
The Materials Project. 2014. "Materials Data on K6Na2V2S7O30 by Materials Project". United States. doi:https://doi.org/10.17188/1285713. https://www.osti.gov/servlets/purl/1285713. Pub date:Fri May 16 00:00:00 EDT 2014
@article{osti_1285713,
title = {Materials Data on K6Na2V2S7O30 by Materials Project},
author = {The Materials Project},
abstractNote = {K6Na2V2S7O30 crystallizes in the tetragonal P4_32_12 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 eight O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.24 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.33 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.09 Å. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.91 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.34 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.52 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.57 Å. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.59 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one V5+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one V5+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Na1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Na1+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Na1+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Na1+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V5+, and one S6+ atom.},
doi = {10.17188/1285713},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {5}
}