Materials Data on CaSb10(S3O5)2 by Materials Project

doi:10.17188/1262112

Title: Materials Data on CaSb10(S3O5)2 by Materials Project

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Abstract

CaSb10(S3O5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.58 Å. There are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.51 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.00 Å) and two longer (2.05 Å) Sb–O bond lengths. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.08 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 1-coordinate geometry to three S2- and one O2- atom. There are a spread of Sb–S bond distances ranging from 2.51–3.08 Å. The Sb–O bond length is 2.06 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.40–2.57 Å. There are three inequivalentmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-504882

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; CaSb10(S3O5)2; Ca-O-S-Sb

OSTI Identifier:: 1262112

DOI:: https://doi.org/10.17188/1262112

Citation Formats


                    The Materials Project. Materials Data on CaSb10(S3O5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262112.

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                    The Materials Project. Materials Data on CaSb10(S3O5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262112

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                    The Materials Project. 2020.  
"Materials Data on CaSb10(S3O5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262112.  https://www.osti.gov/servlets/purl/1262112. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1262112,

  title        = {Materials Data on CaSb10(S3O5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaSb10(S3O5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.58 Å. There are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.51 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.00 Å) and two longer (2.05 Å) Sb–O bond lengths. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.08 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 1-coordinate geometry to three S2- and one O2- atom. There are a spread of Sb–S bond distances ranging from 2.51–3.08 Å. The Sb–O bond length is 2.06 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.40–2.57 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Sb3+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sb3+ atoms.},

  doi          = {10.17188/1262112},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1262112

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