Materials Data on CeAgS2O9 by Materials Project

doi:10.17188/1728799

Title: Materials Data on CeAgS2O9 by Materials Project

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Abstract

CeAgS2O9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Ce–O bond distances ranging from 1.84–2.56 Å. In the second Ce3+ site, Ce3+ is bonded in a distorted single-bond geometry to three O2- atoms. There are one shorter (1.85 Å) and two longer (2.55 Å) Ce–O bond lengths. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six O2- atoms to form distorted AgO6 pentagonal pyramids that share corners with six SO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.41–2.65 Å. In the second Ag3+ site, Ag3+ is bonded to six O2- atoms to form distorted AgO6 pentagonal pyramids that share corners with six SO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.41–2.65 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three AgO6 pentagonal pyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å.more »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1201100

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; CeAgS2O9; Ag-Ce-O-S

OSTI Identifier:: 1728799

DOI:: https://doi.org/10.17188/1728799

Citation Formats


                    The Materials Project. Materials Data on CeAgS2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1728799.

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                    The Materials Project. Materials Data on CeAgS2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1728799

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                    The Materials Project. 2020.  
"Materials Data on CeAgS2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1728799.  https://www.osti.gov/servlets/purl/1728799. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1728799,

  title        = {Materials Data on CeAgS2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CeAgS2O9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Ce–O bond distances ranging from 1.84–2.56 Å. In the second Ce3+ site, Ce3+ is bonded in a distorted single-bond geometry to three O2- atoms. There are one shorter (1.85 Å) and two longer (2.55 Å) Ce–O bond lengths. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six O2- atoms to form distorted AgO6 pentagonal pyramids that share corners with six SO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.41–2.65 Å. In the second Ag3+ site, Ag3+ is bonded to six O2- atoms to form distorted AgO6 pentagonal pyramids that share corners with six SO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.41–2.65 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three AgO6 pentagonal pyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent AgO6 pentagonal pyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three AgO6 pentagonal pyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Ce3+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Ce3+ atom.},

  doi          = {10.17188/1728799},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1728799

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