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Title: Materials Data on Na12SnGe8 by Materials Project

Abstract

Na12Ge8Sn crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are twelve inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to five Ge atoms. There are a spread of Na–Ge bond distances ranging from 3.01–3.58 Å. In the second Na site, Na is bonded in a 11-coordinate geometry to six Na, two Sn, and three Ge atoms. There are a spread of Na–Na bond distances ranging from 3.27–3.51 Å. Both Na–Sn bond lengths are 3.41 Å. There are a spread of Na–Ge bond distances ranging from 3.19–3.43 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of Na–Ge bond distances ranging from 2.96–3.33 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to one Na, one Sn, and three Ge atoms. The Na–Sn bond length is 3.18 Å. There are a spread of Na–Ge bond distances ranging from 2.96–3.25 Å. In the fifth Na site, Na is bonded in a 5-coordinate geometry to one Na, two Sn, and three Ge atoms. There are one shorter (3.29 Å) and one longer (3.34 Å) Na–Sn bondmore » lengths. There are two shorter (3.23 Å) and one longer (3.34 Å) Na–Ge bond lengths. In the sixth Na site, Na is bonded in a 4-coordinate geometry to one Sn and four Ge atoms. The Na–Sn bond length is 3.25 Å. There are a spread of Na–Ge bond distances ranging from 3.11–3.50 Å. In the seventh Na site, Na is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Na–Ge bond distances ranging from 3.10–3.39 Å. In the eighth Na site, Na is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Na–Ge bond distances ranging from 3.02–3.44 Å. In the ninth Na site, Na is bonded in a 4-coordinate geometry to one Na, one Sn, and three Ge atoms. The Na–Sn bond length is 3.32 Å. There are a spread of Na–Ge bond distances ranging from 3.03–3.52 Å. In the tenth Na site, Na is bonded in a 2-coordinate geometry to two equivalent Na, one Sn, and three Ge atoms. The Na–Sn bond length is 3.45 Å. There are a spread of Na–Ge bond distances ranging from 2.92–3.33 Å. In the eleventh Na site, Na is bonded in a 5-coordinate geometry to one Sn and four Ge atoms. The Na–Sn bond length is 3.38 Å. There are a spread of Na–Ge bond distances ranging from 3.09–3.23 Å. In the twelfth Na site, Na is bonded in a 3-coordinate geometry to one Na, two Sn, and two Ge atoms. There are one shorter (3.32 Å) and one longer (3.42 Å) Na–Sn bond lengths. There are one shorter (3.09 Å) and one longer (3.50 Å) Na–Ge bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to ten Na atoms. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve Na atoms. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Na and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.62–2.67 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Na and three Ge atoms. Both Ge–Ge bond lengths are 2.60 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Na and three Ge atoms. The Ge–Ge bond length is 2.59 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Na and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.62–2.65 Å. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to five Na and three Ge atoms. There are one shorter (2.57 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 5-coordinate geometry to five Na and three Ge atoms. The Ge–Ge bond length is 2.61 Å. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to six Na and three Ge atoms. In the eighth Ge site, Ge is bonded in a 2-coordinate geometry to five Na and three Ge atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-645945
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na12SnGe8; Ge-Na-Sn
OSTI Identifier:
1280595
DOI:
https://doi.org/10.17188/1280595

Citation Formats

The Materials Project. Materials Data on Na12SnGe8 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1280595.
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The Materials Project. Materials Data on Na12SnGe8 by Materials Project. United States. doi:https://doi.org/10.17188/1280595
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The Materials Project. 2014. "Materials Data on Na12SnGe8 by Materials Project". United States. doi:https://doi.org/10.17188/1280595. https://www.osti.gov/servlets/purl/1280595. Pub date:Mon Feb 24 00:00:00 EST 2014
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@article{osti_1280595,
title = {Materials Data on Na12SnGe8 by Materials Project},
author = {The Materials Project},
abstractNote = {Na12Ge8Sn crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are twelve inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to five Ge atoms. There are a spread of Na–Ge bond distances ranging from 3.01–3.58 Å. In the second Na site, Na is bonded in a 11-coordinate geometry to six Na, two Sn, and three Ge atoms. There are a spread of Na–Na bond distances ranging from 3.27–3.51 Å. Both Na–Sn bond lengths are 3.41 Å. There are a spread of Na–Ge bond distances ranging from 3.19–3.43 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of Na–Ge bond distances ranging from 2.96–3.33 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to one Na, one Sn, and three Ge atoms. The Na–Sn bond length is 3.18 Å. There are a spread of Na–Ge bond distances ranging from 2.96–3.25 Å. In the fifth Na site, Na is bonded in a 5-coordinate geometry to one Na, two Sn, and three Ge atoms. There are one shorter (3.29 Å) and one longer (3.34 Å) Na–Sn bond lengths. There are two shorter (3.23 Å) and one longer (3.34 Å) Na–Ge bond lengths. In the sixth Na site, Na is bonded in a 4-coordinate geometry to one Sn and four Ge atoms. The Na–Sn bond length is 3.25 Å. There are a spread of Na–Ge bond distances ranging from 3.11–3.50 Å. In the seventh Na site, Na is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Na–Ge bond distances ranging from 3.10–3.39 Å. In the eighth Na site, Na is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Na–Ge bond distances ranging from 3.02–3.44 Å. In the ninth Na site, Na is bonded in a 4-coordinate geometry to one Na, one Sn, and three Ge atoms. The Na–Sn bond length is 3.32 Å. There are a spread of Na–Ge bond distances ranging from 3.03–3.52 Å. In the tenth Na site, Na is bonded in a 2-coordinate geometry to two equivalent Na, one Sn, and three Ge atoms. The Na–Sn bond length is 3.45 Å. There are a spread of Na–Ge bond distances ranging from 2.92–3.33 Å. In the eleventh Na site, Na is bonded in a 5-coordinate geometry to one Sn and four Ge atoms. The Na–Sn bond length is 3.38 Å. There are a spread of Na–Ge bond distances ranging from 3.09–3.23 Å. In the twelfth Na site, Na is bonded in a 3-coordinate geometry to one Na, two Sn, and two Ge atoms. There are one shorter (3.32 Å) and one longer (3.42 Å) Na–Sn bond lengths. There are one shorter (3.09 Å) and one longer (3.50 Å) Na–Ge bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to ten Na atoms. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve Na atoms. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Na and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.62–2.67 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Na and three Ge atoms. Both Ge–Ge bond lengths are 2.60 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Na and three Ge atoms. The Ge–Ge bond length is 2.59 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Na and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.62–2.65 Å. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to five Na and three Ge atoms. There are one shorter (2.57 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 5-coordinate geometry to five Na and three Ge atoms. The Ge–Ge bond length is 2.61 Å. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to six Na and three Ge atoms. In the eighth Ge site, Ge is bonded in a 2-coordinate geometry to five Na and three Ge atoms.},
doi = {10.17188/1280595},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Feb 24 00:00:00 EST 2014},
month = {Mon Feb 24 00:00:00 EST 2014}
}
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DOI: https://doi.org/10.17188/1280595
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