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Title: Materials Data on NaSr7Cu8(SF)8 by Materials Project

Abstract

NaSr7Cu8(SF)8 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent F1- atoms. All Na–S bond lengths are 3.35 Å. All Na–F bond lengths are 2.34 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four S2- and four F1- atoms. There are one shorter (3.18 Å) and three longer (3.20 Å) Sr–S bond lengths. There are two shorter (2.43 Å) and two longer (2.46 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent S2- and four F1- atoms. All Sr–S bond lengths are 3.20 Å. There are two shorter (2.45 Å) and two longer (2.47 Å) Sr–F bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent F1- atoms. All Sr–S bond lengths are 3.17 Å. All Sr–F bond lengths are 2.47 Å. There are two inequivalent Cu+1.12+ sites. In the first Cu+1.12+ site, Cu+1.12+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. Theremore » are a spread of Cu–S bond distances ranging from 2.39–2.43 Å. In the second Cu+1.12+ site, Cu+1.12+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.40–2.44 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+, three Sr2+, and four Cu+1.12+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and four equivalent Cu+1.12+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and four Cu+1.12+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and four equivalent Cu+1.12+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra. In the second F1- site, F1- is bonded to one Na1+ and three Sr2+ atoms to form a mixture of edge and corner-sharing FNaSr3 tetrahedra.« less

Publication Date:
Other Number(s):
mp-603276
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; NaSr7Cu8(SF)8; Cu-F-Na-S-Sr
OSTI Identifier:
1272813
DOI:
10.17188/1272813

Citation Formats

The Materials Project. Materials Data on NaSr7Cu8(SF)8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272813.
The Materials Project. Materials Data on NaSr7Cu8(SF)8 by Materials Project. United States. doi:10.17188/1272813.
The Materials Project. 2020. "Materials Data on NaSr7Cu8(SF)8 by Materials Project". United States. doi:10.17188/1272813. https://www.osti.gov/servlets/purl/1272813. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1272813,
title = {Materials Data on NaSr7Cu8(SF)8 by Materials Project},
author = {The Materials Project},
abstractNote = {NaSr7Cu8(SF)8 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent F1- atoms. All Na–S bond lengths are 3.35 Å. All Na–F bond lengths are 2.34 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four S2- and four F1- atoms. There are one shorter (3.18 Å) and three longer (3.20 Å) Sr–S bond lengths. There are two shorter (2.43 Å) and two longer (2.46 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent S2- and four F1- atoms. All Sr–S bond lengths are 3.20 Å. There are two shorter (2.45 Å) and two longer (2.47 Å) Sr–F bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent F1- atoms. All Sr–S bond lengths are 3.17 Å. All Sr–F bond lengths are 2.47 Å. There are two inequivalent Cu+1.12+ sites. In the first Cu+1.12+ site, Cu+1.12+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.39–2.43 Å. In the second Cu+1.12+ site, Cu+1.12+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.40–2.44 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+, three Sr2+, and four Cu+1.12+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and four equivalent Cu+1.12+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and four Cu+1.12+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and four equivalent Cu+1.12+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra. In the second F1- site, F1- is bonded to one Na1+ and three Sr2+ atoms to form a mixture of edge and corner-sharing FNaSr3 tetrahedra.},
doi = {10.17188/1272813},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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