Materials Data on Sr3TaHO6 by Materials Project

doi:10.17188/1715657

Title: Materials Data on Sr3TaHO6 by Materials Project

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Abstract

Sr3TaHO6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.63 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.88 Å. Ta5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ta–O bond distances ranging from 1.90–2.04 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one H1+ atom.more »« less

Authors:: The Materials Project

Publication Date:: 2018-07-18

Other Number(s):: mp-1103663

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; Sr3TaHO6; H-O-Sr-Ta

OSTI Identifier:: 1715657

DOI:: https://doi.org/10.17188/1715657

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                    The Materials Project. Materials Data on Sr3TaHO6 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1715657.

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                    The Materials Project. Materials Data on Sr3TaHO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1715657

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                    The Materials Project. 2018.  
"Materials Data on Sr3TaHO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1715657.  https://www.osti.gov/servlets/purl/1715657. Pub date:Wed Jul 18 00:00:00 EDT 2018

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@article{osti_1715657,

  title        = {Materials Data on Sr3TaHO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr3TaHO6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.63 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.88 Å. Ta5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ta–O bond distances ranging from 1.90–2.04 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one Ta5+ atom.},

  doi          = {10.17188/1715657},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1715657

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