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Title: Materials Data on NaCuCSO7 by Materials Project

Abstract

NaCuCSO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.04 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.47 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.33 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu3+, and one C4+ atom.more » In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Cu3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu3+, and one S6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-772118
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; NaCuCSO7; C-Cu-Na-O-S
OSTI Identifier:
1301063
DOI:
https://doi.org/10.17188/1301063

Citation Formats

The Materials Project. Materials Data on NaCuCSO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301063.
The Materials Project. Materials Data on NaCuCSO7 by Materials Project. United States. doi:https://doi.org/10.17188/1301063
The Materials Project. 2020. "Materials Data on NaCuCSO7 by Materials Project". United States. doi:https://doi.org/10.17188/1301063. https://www.osti.gov/servlets/purl/1301063. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1301063,
title = {Materials Data on NaCuCSO7 by Materials Project},
author = {The Materials Project},
abstractNote = {NaCuCSO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.04 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.47 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.33 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cu3+, and one C4+ 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 distorted bent 150 degrees geometry to one Cu3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Cu3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu3+, and one S6+ atom.},
doi = {10.17188/1301063},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}