Materials Data on CsGa2(Se2O7)2 by Materials Project

doi:10.17188/1753745

Title: Materials Data on CsGa2(Se2O7)2 by Materials Project

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Abstract

CsGa2(Se2O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.60 Å. Ga+2.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.96–2.04 Å. There are two inequivalent Se+5.50+ sites. In the first Se+5.50+ site, Se+5.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. In the second Se+5.50+ site, Se+5.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.74 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga+2.50+, and one Se+5.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga+2.50+ and one Se+5.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga+2.50+, and one Se+5.50+ atom.more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1195725

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; CsGa2(Se2O7)2; Cs-Ga-O-Se

OSTI Identifier:: 1753745

DOI:: https://doi.org/10.17188/1753745

Citation Formats


                    The Materials Project. Materials Data on CsGa2(Se2O7)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753745.

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                    The Materials Project. Materials Data on CsGa2(Se2O7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1753745

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                    The Materials Project. 2020.  
"Materials Data on CsGa2(Se2O7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1753745.  https://www.osti.gov/servlets/purl/1753745. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1753745,

  title        = {Materials Data on CsGa2(Se2O7)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsGa2(Se2O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.60 Å. Ga+2.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.96–2.04 Å. There are two inequivalent Se+5.50+ sites. In the first Se+5.50+ site, Se+5.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. In the second Se+5.50+ site, Se+5.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.74 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga+2.50+, and one Se+5.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga+2.50+ and one Se+5.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga+2.50+, and one Se+5.50+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Ga+2.50+, and one Se+5.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Se+5.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Ga+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga+2.50+, and one Se+5.50+ atom.},

  doi          = {10.17188/1753745},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1753745

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