Materials Data on CaH8(ClO2)2 by Materials Project

doi:10.17188/1287298

Title: Materials Data on CaH8(ClO2)2 by Materials Project

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Abstract

CaH8(O2Cl)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CaH8(O2Cl)2 ribbon oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 4-coordinate geometry to five O2- and three Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.34–3.02 Å. There are one shorter (2.91 Å) and two longer (2.92 Å) Ca–Cl bond lengths. There are eight 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to onemore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-721047

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; CaH8(ClO2)2; Ca-Cl-H-O

OSTI Identifier:: 1287298

DOI:: https://doi.org/10.17188/1287298

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                    The Materials Project. Materials Data on CaH8(ClO2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287298.

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                    The Materials Project. Materials Data on CaH8(ClO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287298

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                    The Materials Project. 2020.  
"Materials Data on CaH8(ClO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287298.  https://www.osti.gov/servlets/purl/1287298. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1287298,

  title        = {Materials Data on CaH8(ClO2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaH8(O2Cl)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CaH8(O2Cl)2 ribbon oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 4-coordinate geometry to five O2- and three Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.34–3.02 Å. There are one shorter (2.91 Å) and two longer (2.92 Å) Ca–Cl bond lengths. There are eight 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 0.98 Å. In the sixth 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 seventh 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 eighth 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ca2+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ atoms.},

  doi          = {10.17188/1287298},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1287298

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Materials Data on CaH8(ClO2)2 by Materials Project

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