Materials Data on Ca2S2O9 by Materials Project

doi:10.17188/1731202

Title: Materials Data on Ca2S2O9 by Materials Project

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Abstract

Ca2S2O9 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.67 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.63 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the second O site, O is bonded in a single-bond geometry to one Ca atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom.

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-1214199

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; Ca2S2O9; Ca-O-S

OSTI Identifier:: 1731202

DOI:: https://doi.org/10.17188/1731202

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                    The Materials Project. Materials Data on Ca2S2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1731202.

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                    The Materials Project. Materials Data on Ca2S2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1731202

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                    The Materials Project. 2020.  
"Materials Data on Ca2S2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1731202.  https://www.osti.gov/servlets/purl/1731202. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1731202,

  title        = {Materials Data on Ca2S2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2S2O9 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.67 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.63 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the second O site, O is bonded in a single-bond geometry to one Ca atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom.},

  doi          = {10.17188/1731202},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1731202

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