Materials Data on Ce4Si2S3O7 by Materials Project

doi:10.17188/1272224

Title: Materials Data on Ce4Si2S3O7 by Materials Project

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Abstract

Ce4Si2S3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to three S2- and six O2- atoms. There are one shorter (2.93 Å) and two longer (2.96 Å) Ce–S bond lengths. There are four shorter (2.51 Å) and two longer (2.63 Å) Ce–O bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are one shorter (2.87 Å) and two longer (2.88 Å) Ce–S bond lengths. There are one shorter (2.42 Å) and two longer (2.55 Å) Ce–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SCe4O2 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the second S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent Ce3+ atoms. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-561726

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; Ce4Si2S3O7; Ce-O-S-Si

OSTI Identifier:: 1272224

DOI:: https://doi.org/10.17188/1272224

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                    The Materials Project. Materials Data on Ce4Si2S3O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272224.

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                    The Materials Project. Materials Data on Ce4Si2S3O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272224

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                    The Materials Project. 2020.  
"Materials Data on Ce4Si2S3O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272224.  https://www.osti.gov/servlets/purl/1272224. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1272224,

  title        = {Materials Data on Ce4Si2S3O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce4Si2S3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to three S2- and six O2- atoms. There are one shorter (2.93 Å) and two longer (2.96 Å) Ce–S bond lengths. There are four shorter (2.51 Å) and two longer (2.63 Å) Ce–O bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are one shorter (2.87 Å) and two longer (2.88 Å) Ce–S bond lengths. There are one shorter (2.42 Å) and two longer (2.55 Å) Ce–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SCe4O2 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the second S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent Ce3+ atoms. In the third S2- site, S2- is bonded to four equivalent Ce3+ and two equivalent O2- atoms to form distorted SCe4O2 octahedra that share corners with four equivalent SiO4 tetrahedra. Both S–O bond lengths are 3.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ and one S2- atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom.},

  doi          = {10.17188/1272224},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1272224

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