Materials Data on SrMoAsH3O8 by Materials Project

doi:10.17188/1287826

Title: Materials Data on SrMoAsH3O8 by Materials Project

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Abstract

SrMoAsH3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The Sr–H bond length is 2.85 Å. There are a spread of Sr–O bond distances ranging from 2.47–3.11 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.44 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.82 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Sr2+ and one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one Mo6+ atom. In the second O2- site,more »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-735578

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; SrMoAsH3O8; As-H-Mo-O-Sr

OSTI Identifier:: 1287826

DOI:: https://doi.org/10.17188/1287826

Citation Formats


                    The Materials Project. Materials Data on SrMoAsH3O8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287826.

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                    The Materials Project. Materials Data on SrMoAsH3O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287826

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                    The Materials Project. 2020.  
"Materials Data on SrMoAsH3O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287826.  https://www.osti.gov/servlets/purl/1287826. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1287826,

  title        = {Materials Data on SrMoAsH3O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrMoAsH3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The Sr–H bond length is 2.85 Å. There are a spread of Sr–O bond distances ranging from 2.47–3.11 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.44 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.82 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Sr2+ and one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+, one As5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one Mo6+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Mo6+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Mo6+, and one As5+ atom.},

  doi          = {10.17188/1287826},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1287826

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