Materials Data on SrH4O3 by Materials Project

doi:10.17188/1278799

Title: Materials Data on SrH4O3 by Materials Project

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Abstract

Sr(OH)2H2O crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.75 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one H1+ and eight O2- atoms. The Sr–H bond length is 2.64 Å. There are a spread of Sr–O bond distances ranging from 2.54–3.11 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. 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. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.47 Å) H–O bond length. In the fifthmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-626755

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; SrH4O3; H-O-Sr

OSTI Identifier:: 1278799

DOI:: https://doi.org/10.17188/1278799

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                    The Materials Project. Materials Data on SrH4O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1278799.

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                    The Materials Project. Materials Data on SrH4O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1278799

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                    The Materials Project. 2020.  
"Materials Data on SrH4O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1278799.  https://www.osti.gov/servlets/purl/1278799. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1278799,

  title        = {Materials Data on SrH4O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr(OH)2H2O crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.75 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one H1+ and eight O2- atoms. The Sr–H bond length is 2.64 Å. There are a spread of Sr–O bond distances ranging from 2.54–3.11 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. 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. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.47 Å) H–O bond length. In the fifth 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 sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one Sr2+ and one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Sr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to four Sr2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to three Sr2+ and one H1+ atom.},

  doi          = {10.17188/1278799},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1278799

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