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Title: Materials Data on Na17In12Ga29 by Materials Project

Abstract

Na17(In3Ga7)4Ga crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight gallium molecules and one Na17(In3Ga7)4 framework. In the Na17(In3Ga7)4 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 10-coordinate geometry to four equivalent In and six Ga atoms. There are two shorter (3.36 Å) and two longer (3.42 Å) Na–In bond lengths. There are a spread of Na–Ga bond distances ranging from 3.34–3.41 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to three equivalent In and nine Ga atoms. All Na–In bond lengths are 3.44 Å. There are three shorter (3.20 Å) and six longer (3.27 Å) Na–Ga bond lengths. In the third Na site, Na is bonded in a 12-coordinate geometry to twelve equivalent Ga atoms. All Na–Ga bond lengths are 3.18 Å. In is bonded in a 11-coordinate geometry to five Na, three equivalent In, and three Ga atoms. There are one shorter (2.99 Å) and two longer (3.07 Å) In–In bond lengths. There are one shorter (2.90 Å) and two longer (3.33 Å) In–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Gamore » is bonded in a distorted q6 geometry to five Na, one In, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–2.79 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to five Na and six Ga atoms. There are one shorter (2.65 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 1-coordinate geometry to six equivalent In and one Ga atom. The Ga–Ga bond length is 3.04 Å.« less

Publication Date:
Other Number(s):
mp-640442
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; Na17In12Ga29; Ga-In-Na
OSTI Identifier:
1279935
DOI:
10.17188/1279935

Citation Formats

The Materials Project. Materials Data on Na17In12Ga29 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279935.
The Materials Project. Materials Data on Na17In12Ga29 by Materials Project. United States. doi:10.17188/1279935.
The Materials Project. 2020. "Materials Data on Na17In12Ga29 by Materials Project". United States. doi:10.17188/1279935. https://www.osti.gov/servlets/purl/1279935. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1279935,
title = {Materials Data on Na17In12Ga29 by Materials Project},
author = {The Materials Project},
abstractNote = {Na17(In3Ga7)4Ga crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight gallium molecules and one Na17(In3Ga7)4 framework. In the Na17(In3Ga7)4 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 10-coordinate geometry to four equivalent In and six Ga atoms. There are two shorter (3.36 Å) and two longer (3.42 Å) Na–In bond lengths. There are a spread of Na–Ga bond distances ranging from 3.34–3.41 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to three equivalent In and nine Ga atoms. All Na–In bond lengths are 3.44 Å. There are three shorter (3.20 Å) and six longer (3.27 Å) Na–Ga bond lengths. In the third Na site, Na is bonded in a 12-coordinate geometry to twelve equivalent Ga atoms. All Na–Ga bond lengths are 3.18 Å. In is bonded in a 11-coordinate geometry to five Na, three equivalent In, and three Ga atoms. There are one shorter (2.99 Å) and two longer (3.07 Å) In–In bond lengths. There are one shorter (2.90 Å) and two longer (3.33 Å) In–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to five Na, one In, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–2.79 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to five Na and six Ga atoms. There are one shorter (2.65 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 1-coordinate geometry to six equivalent In and one Ga atom. The Ga–Ga bond length is 3.04 Å.},
doi = {10.17188/1279935},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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