Materials Data on Ca(HO)2 by Materials Project

doi:10.17188/1278730

Title: Materials Data on Ca(HO)2 by Materials Project

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Abstract

Ca(OH)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ca(OH)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to six O2- atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.41 Å. There are two 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 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one H1+ atom.

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

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)

Contributing Org.:: MIT; UC Berkeley; Duke; U Louvain

OSTI Identifier:: 1278730

Report Number(s):: mp-626644

DOE Contract Number:: AC02-05CH11231; EDCBEE

Resource Type:: Data

Resource Relation:: Related Information: https://materialsproject.org/citing

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; crystal structure; Ca(HO)2; Ca-H-O

Citation Formats


                    The Materials Project. Materials Data on Ca(HO)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1278730.

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                    The Materials Project. Materials Data on Ca(HO)2 by Materials Project.  United States.  https://doi.org/10.17188/1278730

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                    The Materials Project. 2020.  
        "Materials Data on Ca(HO)2 by Materials Project".  United States.  https://doi.org/10.17188/1278730.  https://www.osti.gov/servlets/purl/1278730.

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@article{osti_1278730,

  title        = {Materials Data on Ca(HO)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca(OH)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ca(OH)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to six O2- atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.41 Å. There are two 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 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one H1+ atom.},

  doi          = {10.17188/1278730},

  url          = {https://www.osti.gov/biblio/1278730},
  journal      = {},
number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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