Materials Data on Sr5Cr3ClO12 by Materials Project

doi:10.17188/1705555

Title: Materials Data on Sr5Cr3ClO12 by Materials Project

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Abstract

Sr5(CrO4)3Cl crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.90 Å. There are one shorter (3.17 Å) and one longer (3.21 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.01 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.90 Å. There are one shorter (3.17 Å) and one longer (3.21 Å) Sr–Cl bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.87 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.90 Å. There aremore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1179227

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; Sr5Cr3ClO12; Cl-Cr-O-Sr

OSTI Identifier:: 1705555

DOI:: https://doi.org/10.17188/1705555

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                    The Materials Project. Materials Data on Sr5Cr3ClO12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1705555.

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                    The Materials Project. Materials Data on Sr5Cr3ClO12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1705555

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                    The Materials Project. 2020.  
"Materials Data on Sr5Cr3ClO12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1705555.  https://www.osti.gov/servlets/purl/1705555. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1705555,

  title        = {Materials Data on Sr5Cr3ClO12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr5(CrO4)3Cl crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.90 Å. There are one shorter (3.17 Å) and one longer (3.21 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.01 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.90 Å. There are one shorter (3.17 Å) and one longer (3.21 Å) Sr–Cl bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.87 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.90 Å. There are one shorter (3.17 Å) and one longer (3.21 Å) Sr–Cl bond lengths. Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) Cr–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Cr5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Cr5+ atom. Cl1- is bonded to six Sr2+ atoms to form distorted face-sharing ClSr6 octahedra.},

  doi          = {10.17188/1705555},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1705555

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