Materials Data on Ce3SiCl5O4 by Materials Project

doi:10.17188/1656216

Title: Materials Data on Ce3SiCl5O4 by Materials Project

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Abstract

Ce3SiO4Cl5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to three O2- and seven Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.70 Å. There are a spread of Ce–Cl bond distances ranging from 2.91–3.33 Å. In the second Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to three O2- and six Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.61 Å. There are a spread of Ce–Cl bond distances ranging from 2.87–3.20 Å. In the third Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to three O2- and seven Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.62 Å. There are a spread of Ce–Cl bond distances ranging from 2.98–3.34 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+, one Si4+, and one Cl1- atom. The O–Clmore »« less

Authors:: The Materials Project

Publication Date:: Sun Jan 13 00:00:00 EST 2019

Other Number(s):: mp-1229323

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; Ce3SiCl5O4; Ce-Cl-O-Si

OSTI Identifier:: 1656216

DOI:: https://doi.org/10.17188/1656216

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                    The Materials Project. Materials Data on Ce3SiCl5O4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1656216.

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                    The Materials Project. Materials Data on Ce3SiCl5O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1656216

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                    The Materials Project. 2019.  
"Materials Data on Ce3SiCl5O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1656216.  https://www.osti.gov/servlets/purl/1656216. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1656216,

  title        = {Materials Data on Ce3SiCl5O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce3SiO4Cl5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to three O2- and seven Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.70 Å. There are a spread of Ce–Cl bond distances ranging from 2.91–3.33 Å. In the second Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to three O2- and six Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.61 Å. There are a spread of Ce–Cl bond distances ranging from 2.87–3.20 Å. In the third Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to three O2- and seven Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.62 Å. There are a spread of Ce–Cl bond distances ranging from 2.98–3.34 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+, one Si4+, and one Cl1- atom. The O–Cl bond length is 3.02 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ce3+ and one Si4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ce3+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Ce3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms.},

  doi          = {10.17188/1656216},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun Jan 13 00:00:00 EST 2019},

  month        = {Sun Jan 13 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1656216

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