Materials Data on Ca(ClO3)2 by Materials Project

doi:10.17188/1298534

Title: Materials Data on Ca(ClO3)2 by Materials Project

Dataset
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Abstract

Ca(ClO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.82 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.52 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.51 Å. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.52 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.49 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.51 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ca andmore »« less

Publication Date:: Wed Jun 07 04:00:00 UTC 2017

Other Number(s):: mp-768870

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ca(ClO3)2; Ca-Cl-O; crystal structure

OSTI Identifier:: 1298534

DOI:: https://doi.org/10.17188/1298534

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                    Materials Data on Ca(ClO3)2 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1298534.

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                    Materials Data on Ca(ClO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1298534

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                    2017.  
"Materials Data on Ca(ClO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1298534.  https://www.osti.gov/servlets/purl/1298534. Pub date:Wed Jun 07 04:00:00 UTC 2017

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@article{osti_1298534,

  title        = {Materials Data on Ca(ClO3)2 by Materials Project},

  
  abstractNote = {Ca(ClO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.82 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.52 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.51 Å. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.52 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.49 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.51 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.50 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a trigonal non-coplanar geometry to three O atoms. In the second Cl site, Cl is bonded in a trigonal non-coplanar geometry to three O atoms.},

  doi          = {10.17188/1298534},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jun 07 04:00:00 UTC 2017},

  month        = {Wed Jun 07 04:00:00 UTC 2017}

}

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DOI: https://doi.org/10.17188/1298534

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