Materials Data on Ca3Si(ClO2)2 by Materials Project

doi:10.17188/1264844

Title: Materials Data on Ca3Si(ClO2)2 by Materials Project

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Abstract

Ca3SiO4Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- and three Cl1- atoms to form distorted CaCl3O4 pentagonal bipyramids that share corners with two equivalent CaCl3O4 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.42 Å. There are a spread of Ca–Cl bond distances ranging from 2.88–2.99 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.35–2.71 Å. The Ca–Cl bond length is 3.14 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to two O2- and four Cl1- atoms. There are one shorter (2.29 Å) and one longer (2.33 Å) Ca–O bond lengths. There are a spread of Ca–Cl bond distances ranging from 2.83–2.96 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaCl3O4 pentagonal bipyramids and an edgeedge with one CaCl3O4 pentagonal bipyramid. There is three shortermore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-540868

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; Ca3Si(ClO2)2; Ca-Cl-O-Si

OSTI Identifier:: 1264844

DOI:: https://doi.org/10.17188/1264844

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                    The Materials Project. Materials Data on Ca3Si(ClO2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1264844.

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                    The Materials Project. Materials Data on Ca3Si(ClO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1264844

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                    The Materials Project. 2020.  
"Materials Data on Ca3Si(ClO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1264844.  https://www.osti.gov/servlets/purl/1264844. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1264844,

  title        = {Materials Data on Ca3Si(ClO2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3SiO4Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- and three Cl1- atoms to form distorted CaCl3O4 pentagonal bipyramids that share corners with two equivalent CaCl3O4 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.42 Å. There are a spread of Ca–Cl bond distances ranging from 2.88–2.99 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.35–2.71 Å. The Ca–Cl bond length is 3.14 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to two O2- and four Cl1- atoms. There are one shorter (2.29 Å) and one longer (2.33 Å) Ca–O bond lengths. There are a spread of Ca–Cl bond distances ranging from 2.83–2.96 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaCl3O4 pentagonal bipyramids and an edgeedge with one CaCl3O4 pentagonal bipyramid. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ca2+ atoms.},

  doi          = {10.17188/1264844},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1264844

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