Materials Data on Cs2Ca(Cl2O)2 by Materials Project

doi:10.17188/1758091

Title: Materials Data on Cs2Ca(Cl2O)2 by Materials Project

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Abstract

Cs2Ca(OCl2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to two equivalent O and seven Cl atoms. There are one shorter (3.26 Å) and one longer (3.51 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.45–3.97 Å. Ca is bonded in an octahedral geometry to two equivalent O and four Cl atoms. Both Ca–O bond lengths are 2.32 Å. There are two shorter (2.72 Å) and two longer (2.90 Å) Ca–Cl bond lengths. O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs, one Ca, and one Cl atom. The O–Cl bond length is 1.67 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to three equivalent Cs, one Ca, and one O atom. In the second Cl site, Cl is bonded in a 5-coordinate geometry to four equivalent Cs and one Ca atom.

Authors:: The Materials Project

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-1079663

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; Cs2Ca(Cl2O)2; Ca-Cl-Cs-O

OSTI Identifier:: 1758091

DOI:: https://doi.org/10.17188/1758091

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                    The Materials Project. Materials Data on Cs2Ca(Cl2O)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1758091.

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                    The Materials Project. Materials Data on Cs2Ca(Cl2O)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1758091

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                    The Materials Project. 2020.  
"Materials Data on Cs2Ca(Cl2O)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1758091.  https://www.osti.gov/servlets/purl/1758091. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1758091,

  title        = {Materials Data on Cs2Ca(Cl2O)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2Ca(OCl2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to two equivalent O and seven Cl atoms. There are one shorter (3.26 Å) and one longer (3.51 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.45–3.97 Å. Ca is bonded in an octahedral geometry to two equivalent O and four Cl atoms. Both Ca–O bond lengths are 2.32 Å. There are two shorter (2.72 Å) and two longer (2.90 Å) Ca–Cl bond lengths. O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs, one Ca, and one Cl atom. The O–Cl bond length is 1.67 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to three equivalent Cs, one Ca, and one O atom. In the second Cl site, Cl is bonded in a 5-coordinate geometry to four equivalent Cs and one Ca atom.},

  doi          = {10.17188/1758091},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1758091

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