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Title: Materials Data on NaCe3GeS7 by Materials Project

Abstract

NaCe3GeS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form face-sharing NaS6 octahedra. There are three shorter (2.75 Å) and three longer (2.76 Å) Na–S bond lengths. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.88–3.20 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.25 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Ce3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Na1+ and four equivalent Ce3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ce3+ and one Ge4+ atom.

Publication Date:
Other Number(s):
mp-1191748
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; NaCe3GeS7; Ce-Ge-Na-S
OSTI Identifier:
1728912
DOI:
https://doi.org/10.17188/1728912

Citation Formats

The Materials Project. Materials Data on NaCe3GeS7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1728912.
The Materials Project. Materials Data on NaCe3GeS7 by Materials Project. United States. doi:https://doi.org/10.17188/1728912
The Materials Project. 2020. "Materials Data on NaCe3GeS7 by Materials Project". United States. doi:https://doi.org/10.17188/1728912. https://www.osti.gov/servlets/purl/1728912. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1728912,
title = {Materials Data on NaCe3GeS7 by Materials Project},
author = {The Materials Project},
abstractNote = {NaCe3GeS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form face-sharing NaS6 octahedra. There are three shorter (2.75 Å) and three longer (2.76 Å) Na–S bond lengths. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.88–3.20 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.25 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Ce3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Na1+ and four equivalent Ce3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ce3+ and one Ge4+ atom.},
doi = {10.17188/1728912},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}