Materials Data on Ca2BClO3 by Materials Project

doi:10.17188/1267823

Title: Materials Data on Ca2BClO3 by Materials Project

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Abstract

Ca2BO3Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.45 Å. There are one shorter (2.89 Å) and one longer (3.13 Å) Ca–Cl bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to four O2- and three equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.43 Å. There are two shorter (2.93 Å) and one longer (3.05 Å) Ca–Cl bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. Cl1-more »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 24 00:00:00 EDT 2020

Other Number(s):: mp-554263

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; Ca2BClO3; B-Ca-Cl-O

OSTI Identifier:: 1267823

DOI:: https://doi.org/10.17188/1267823

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                    The Materials Project. Materials Data on Ca2BClO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267823.

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                    The Materials Project. Materials Data on Ca2BClO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267823

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                    The Materials Project. 2020.  
"Materials Data on Ca2BClO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267823.  https://www.osti.gov/servlets/purl/1267823. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1267823,

  title        = {Materials Data on Ca2BClO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2BO3Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.45 Å. There are one shorter (2.89 Å) and one longer (3.13 Å) Ca–Cl bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to four O2- and three equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.43 Å. There are two shorter (2.93 Å) and one longer (3.05 Å) Ca–Cl bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. Cl1- is bonded in a 5-coordinate geometry to five Ca2+ atoms.},

  doi          = {10.17188/1267823},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 24 00:00:00 EDT 2020},

  month        = {Fri Jul 24 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1267823

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