U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cu3H8S4(NO8)2 by Materials Project
Abstract
Cu3(SO4)4(NH4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of eight ammonium molecules and one Cu3(SO4)4 framework. In the Cu3(SO4)4 framework, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.29 Å. 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 1.94–2.01 Å. There are three inequivalent S2+ sites. In the first S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. In the second S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CuO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with twomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1213584
- 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; Cu3H8S4(NO8)2; Cu-H-N-O-S
- OSTI Identifier:
- 1673048
- DOI:
- https://doi.org/10.17188/1673048
Citation Formats
The Materials Project. Materials Data on Cu3H8S4(NO8)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1673048.
The Materials Project. Materials Data on Cu3H8S4(NO8)2 by Materials Project. United States. doi:https://doi.org/10.17188/1673048
The Materials Project. 2020.
"Materials Data on Cu3H8S4(NO8)2 by Materials Project". United States. doi:https://doi.org/10.17188/1673048. https://www.osti.gov/servlets/purl/1673048. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1673048,
title = {Materials Data on Cu3H8S4(NO8)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu3(SO4)4(NH4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of eight ammonium molecules and one Cu3(SO4)4 framework. In the Cu3(SO4)4 framework, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.29 Å. 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 1.94–2.01 Å. There are three inequivalent S2+ sites. In the first S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. In the second S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CuO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 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 120 degrees geometry to one Cu2+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and 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.},
doi = {10.17188/1673048},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}