Materials Data on Cu4H10SO12 by Materials Project

doi:10.17188/1286343

Title: Materials Data on Cu4H10SO12 by Materials Project

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Abstract

Cu4H5O6(H2O)2HSO4 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two sulfuric acid molecules; four water molecules; and one Cu4H5O6 sheet oriented in the (1, 0, 0) direction. In the Cu4H5O6 sheet, there are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.03 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.04 Å. In the third Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.03 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.48 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to onemore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-707201

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; Cu4H10SO12; Cu-H-O-S

OSTI Identifier:: 1286343

DOI:: https://doi.org/10.17188/1286343

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                    The Materials Project. Materials Data on Cu4H10SO12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286343.

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                    The Materials Project. Materials Data on Cu4H10SO12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286343

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                    The Materials Project. 2020.  
"Materials Data on Cu4H10SO12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286343.  https://www.osti.gov/servlets/purl/1286343. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1286343,

  title        = {Materials Data on Cu4H10SO12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu4H5O6(H2O)2HSO4 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two sulfuric acid molecules; four water molecules; and one Cu4H5O6 sheet oriented in the (1, 0, 0) direction. In the Cu4H5O6 sheet, there are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.03 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.04 Å. In the third Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.03 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.48 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Cu2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom.},

  doi          = {10.17188/1286343},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1286343

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