Materials Data on Cs(SO2)2 by Materials Project

doi:10.17188/1204179

Title: Materials Data on Cs(SO2)2 by Materials Project

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Abstract

Cs(SO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to two equivalent S and eight O atoms. Both Cs–S bond lengths are 3.84 Å. There are a spread of Cs–O bond distances ranging from 3.13–3.56 Å. In the second Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.67 Å. There are four inequivalent S sites. In the first S site, S is bonded in a bent 120 degrees geometry to two O atoms. Both S–O bond lengths are 1.46 Å. In the second S site, S is bonded in a trigonal non-coplanar geometry to one S and three O atoms. The S–S bond length is 2.14 Å. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. In the third S site, S is bonded in a 4-coordinate geometry to two equivalent Cs and two S atoms. The S–S bond length is 2.16 Å. In the fourth S site, S is bonded in a trigonal non-coplanar geometry to one S and threemore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-29704

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; Cs(SO2)2; Cs-O-S

OSTI Identifier:: 1204179

DOI:: https://doi.org/10.17188/1204179

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                    The Materials Project. Materials Data on Cs(SO2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204179.

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                    The Materials Project. Materials Data on Cs(SO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204179

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                    The Materials Project. 2020.  
"Materials Data on Cs(SO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204179.  https://www.osti.gov/servlets/purl/1204179. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1204179,

  title        = {Materials Data on Cs(SO2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs(SO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to two equivalent S and eight O atoms. Both Cs–S bond lengths are 3.84 Å. There are a spread of Cs–O bond distances ranging from 3.13–3.56 Å. In the second Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.67 Å. There are four inequivalent S sites. In the first S site, S is bonded in a bent 120 degrees geometry to two O atoms. Both S–O bond lengths are 1.46 Å. In the second S site, S is bonded in a trigonal non-coplanar geometry to one S and three O atoms. The S–S bond length is 2.14 Å. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. In the third S site, S is bonded in a 4-coordinate geometry to two equivalent Cs and two S atoms. The S–S bond length is 2.16 Å. In the fourth S site, S is bonded in a trigonal non-coplanar geometry to one S and three O atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two Cs and one S atom. In the second O site, O is bonded in a single-bond geometry to one Cs and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to three Cs and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Cs and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one S atom. In the seventh O site, O is bonded in a single-bond geometry to three Cs and one S atom. In the eighth O site, O is bonded in a single-bond geometry to two Cs and one S atom.},

  doi          = {10.17188/1204179},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1204179

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