Materials Data on Ca11Si4ClO18 by Materials Project

doi:10.17188/1654830

Title: Materials Data on Ca11Si4ClO18 by Materials Project

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Abstract

Ca11Si4O18Cl crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to five O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.32–2.60 Å. The Ca–Cl bond length is 3.28 Å. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.23 Å) and four longer (2.40 Å) Ca–O bond lengths. In the third Ca site, Ca is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.52 Å) and four longer (2.56 Å) Ca–O bond lengths. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Camore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1214142

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; Ca11Si4ClO18; Ca-Cl-O-Si

OSTI Identifier:: 1654830

DOI:: https://doi.org/10.17188/1654830

Citation Formats


                    The Materials Project. Materials Data on Ca11Si4ClO18 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1654830.

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                    The Materials Project. Materials Data on Ca11Si4ClO18 by Materials Project.  United States.  doi:https://doi.org/10.17188/1654830

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                    The Materials Project. 2020.  
"Materials Data on Ca11Si4ClO18 by Materials Project".  United States.  doi:https://doi.org/10.17188/1654830.  https://www.osti.gov/servlets/purl/1654830. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1654830,

  title        = {Materials Data on Ca11Si4ClO18 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca11Si4O18Cl crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to five O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.32–2.60 Å. The Ca–Cl bond length is 3.28 Å. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.23 Å) and four longer (2.40 Å) Ca–O bond lengths. In the third Ca site, Ca is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.52 Å) and four longer (2.56 Å) Ca–O bond lengths. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the second O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with two equivalent OCa6 octahedra, corners with three equivalent OCa3Si tetrahedra, a cornercorner with one OCa3Si trigonal pyramid, and edges with three equivalent OCa3Si trigonal pyramids. The corner-sharing octahedral tilt angles are 65°. In the third O site, O is bonded to six Ca atoms to form distorted OCa6 octahedra that share corners with two equivalent OCa6 octahedra, corners with four equivalent OCa3Si tetrahedra, and corners with four equivalent OCa3Si trigonal pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si trigonal pyramids that share corners with two equivalent OCa6 octahedra, a cornercorner with one OCa3Si tetrahedra, corners with three equivalent OCa3Si trigonal pyramids, and edges with three equivalent OCa3Si tetrahedra. The corner-sharing octahedral tilt angles are 65°. Cl is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.},

  doi          = {10.17188/1654830},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1654830

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