DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CuS2(NO4)2 by Materials Project

Abstract

Cu(SO4)2N2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of eight ammonia molecules and one Cu(SO4)2 ribbon oriented in the (1, -1, 1) direction. In the Cu(SO4)2 ribbon, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.91 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.90 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.54 Å) S–O bond length. In the third S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the fourth S2+ site, S2+ is bondedmore » in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one S2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S2+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one S2+ atom.« less

Publication Date:
Other Number(s):
mp-1213485
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; CuS2(NO4)2; Cu-N-O-S
OSTI Identifier:
1746859
DOI:
https://doi.org/10.17188/1746859

Citation Formats

The Materials Project. Materials Data on CuS2(NO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746859.
The Materials Project. Materials Data on CuS2(NO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1746859
The Materials Project. 2020. "Materials Data on CuS2(NO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1746859. https://www.osti.gov/servlets/purl/1746859. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1746859,
title = {Materials Data on CuS2(NO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu(SO4)2N2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of eight ammonia molecules and one Cu(SO4)2 ribbon oriented in the (1, -1, 1) direction. In the Cu(SO4)2 ribbon, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.91 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.90 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.54 Å) S–O bond length. In the third S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the fourth S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one S2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S2+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one S2+ atom.},
doi = {10.17188/1746859},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}