Materials Data on Ca2H2S2O7 by Materials Project

doi:10.17188/1285006

Title: Materials Data on Ca2H2S2O7 by Materials Project

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Abstract

Ca2H2S2O7 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.74 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.54 Å) and one longer (1.56 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one S4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one S4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one S4+ atom.

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-696490

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; Ca2H2S2O7; Ca-H-O-S

OSTI Identifier:: 1285006

DOI:: https://doi.org/10.17188/1285006

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                    The Materials Project. Materials Data on Ca2H2S2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285006.

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                    The Materials Project. Materials Data on Ca2H2S2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285006

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                    The Materials Project. 2020.  
"Materials Data on Ca2H2S2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285006.  https://www.osti.gov/servlets/purl/1285006. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1285006,

  title        = {Materials Data on Ca2H2S2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2H2S2O7 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.74 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.54 Å) and one longer (1.56 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one S4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one S4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one S4+ atom.},

  doi          = {10.17188/1285006},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1285006

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