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Title: Materials Data on Na4Cu2C4SO16 by Materials Project

Abstract

Na4Cu2C4SO16 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–82°. There are four shorter (2.34 Å) and two longer (2.46 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–82°. There are four shorter (2.34 Å) and two longer (2.51 Å) Na–O bond lengths. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.02–2.11 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. S6+ is bonded to four equivalentmore » O2- atoms to form SO4 tetrahedra that share edges with four NaO6 octahedra. All S–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu3+, and one C4+ atom.« less

Publication Date:
Other Number(s):
mp-779142
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; Na4Cu2C4SO16; C-Cu-Na-O-S
OSTI Identifier:
1306051
DOI:
10.17188/1306051

Citation Formats

The Materials Project. Materials Data on Na4Cu2C4SO16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306051.
The Materials Project. Materials Data on Na4Cu2C4SO16 by Materials Project. United States. doi:10.17188/1306051.
The Materials Project. 2020. "Materials Data on Na4Cu2C4SO16 by Materials Project". United States. doi:10.17188/1306051. https://www.osti.gov/servlets/purl/1306051. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1306051,
title = {Materials Data on Na4Cu2C4SO16 by Materials Project},
author = {The Materials Project},
abstractNote = {Na4Cu2C4SO16 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–82°. There are four shorter (2.34 Å) and two longer (2.46 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–82°. There are four shorter (2.34 Å) and two longer (2.51 Å) Na–O bond lengths. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.02–2.11 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with four NaO6 octahedra. All S–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu3+, and one C4+ atom.},
doi = {10.17188/1306051},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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