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Title: Materials Data on K30Ga9Sb19 by Materials Project

Abstract

K30Ga9Sb19 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are ten inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb3- atoms. All K–Sb bond lengths are 3.88 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are two shorter (3.75 Å) and three longer (3.76 Å) K–Sb bond lengths. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.74–3.76 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are two shorter (3.75 Å) and three longer (3.76 Å) K–Sb bond lengths. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.67–3.74 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.68–3.75 Å. In the seventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb3-more » atoms. There are a spread of K–Sb bond distances ranging from 3.68–3.76 Å. In the eighth K1+ site, K1+ is bonded to four Sb3- atoms to form a mixture of edge and corner-sharing KSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.61–3.74 Å. In the ninth K1+ site, K1+ is bonded to four Sb3- atoms to form a mixture of edge and corner-sharing KSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.61–3.74 Å. In the tenth K1+ site, K1+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.62–3.71 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are a spread of Ga–Sb bond distances ranging from 2.59–2.68 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are a spread of Ga–Sb bond distances ranging from 2.60–2.68 Å. In the third Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are a spread of Ga–Sb bond distances ranging from 2.61–2.68 Å. There are seven inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to eight K1+ and one Ga3+ atom. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to eight K1+ and one Ga3+ atom. In the third Sb3- site, Sb3- is bonded in a 9-coordinate geometry to eight K1+ and one Ga3+ atom. In the fourth Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six equivalent K1+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to seven K1+ and two Ga3+ atoms. In the sixth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to seven K1+ and two Ga3+ atoms. In the seventh Sb3- site, Sb3- is bonded in a 9-coordinate geometry to seven K1+ and two Ga3+ atoms.« less

Publication Date:
Other Number(s):
mp-1225850
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; K30Ga9Sb19; Ga-K-Sb
OSTI Identifier:
1672828
DOI:
https://doi.org/10.17188/1672828

Citation Formats

The Materials Project. Materials Data on K30Ga9Sb19 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1672828.
The Materials Project. Materials Data on K30Ga9Sb19 by Materials Project. United States. doi:https://doi.org/10.17188/1672828
The Materials Project. 2019. "Materials Data on K30Ga9Sb19 by Materials Project". United States. doi:https://doi.org/10.17188/1672828. https://www.osti.gov/servlets/purl/1672828. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1672828,
title = {Materials Data on K30Ga9Sb19 by Materials Project},
author = {The Materials Project},
abstractNote = {K30Ga9Sb19 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are ten inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb3- atoms. All K–Sb bond lengths are 3.88 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are two shorter (3.75 Å) and three longer (3.76 Å) K–Sb bond lengths. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.74–3.76 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are two shorter (3.75 Å) and three longer (3.76 Å) K–Sb bond lengths. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.67–3.74 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.68–3.75 Å. In the seventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.68–3.76 Å. In the eighth K1+ site, K1+ is bonded to four Sb3- atoms to form a mixture of edge and corner-sharing KSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.61–3.74 Å. In the ninth K1+ site, K1+ is bonded to four Sb3- atoms to form a mixture of edge and corner-sharing KSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.61–3.74 Å. In the tenth K1+ site, K1+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.62–3.71 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are a spread of Ga–Sb bond distances ranging from 2.59–2.68 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are a spread of Ga–Sb bond distances ranging from 2.60–2.68 Å. In the third Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are a spread of Ga–Sb bond distances ranging from 2.61–2.68 Å. There are seven inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to eight K1+ and one Ga3+ atom. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to eight K1+ and one Ga3+ atom. In the third Sb3- site, Sb3- is bonded in a 9-coordinate geometry to eight K1+ and one Ga3+ atom. In the fourth Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six equivalent K1+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to seven K1+ and two Ga3+ atoms. In the sixth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to seven K1+ and two Ga3+ atoms. In the seventh Sb3- site, Sb3- is bonded in a 9-coordinate geometry to seven K1+ and two Ga3+ atoms.},
doi = {10.17188/1672828},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}