Materials Data on Sm3Si2ClO8 by Materials Project

doi:10.17188/1199623

Title: Materials Data on Sm3Si2ClO8 by Materials Project

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Abstract

Sm3Si2O8Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Sm–O bond distances ranging from 2.30–2.71 Å. The Sm–Cl bond length is 2.99 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are four shorter (2.40 Å) and two longer (2.57 Å) Sm–O bond lengths. There are one shorter (2.85 Å) and one longer (2.97 Å) Sm–Cl bond lengths. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-23622

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; Sm3Si2ClO8; Cl-O-Si-Sm

OSTI Identifier:: 1199623

DOI:: https://doi.org/10.17188/1199623

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                    The Materials Project. Materials Data on Sm3Si2ClO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199623.

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                    The Materials Project. Materials Data on Sm3Si2ClO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199623

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                    The Materials Project. 2020.  
"Materials Data on Sm3Si2ClO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199623.  https://www.osti.gov/servlets/purl/1199623. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1199623,

  title        = {Materials Data on Sm3Si2ClO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sm3Si2O8Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Sm–O bond distances ranging from 2.30–2.71 Å. The Sm–Cl bond length is 2.99 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are four shorter (2.40 Å) and two longer (2.57 Å) Sm–O bond lengths. There are one shorter (2.85 Å) and one longer (2.97 Å) Sm–Cl bond lengths. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Si4+ atom. Cl1- is bonded in a distorted square co-planar geometry to four Sm3+ atoms.},

  doi          = {10.17188/1199623},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1199623

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