Materials Data on SrMo4H4O15 by Materials Project

doi:10.17188/1738075

Title: Materials Data on SrMo4H4O15 by Materials Project

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Abstract

SrMo4H4O15 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–3.04 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.36 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.26 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mo–O bond distances ranging from 1.77–2.32 Å. In the fourth Mo6+ site, Mo6+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.74–2.18 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry tomore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1197507

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; SrMo4H4O15; H-Mo-O-Sr

OSTI Identifier:: 1738075

DOI:: https://doi.org/10.17188/1738075

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                    The Materials Project. Materials Data on SrMo4H4O15 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1738075.

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                    The Materials Project. Materials Data on SrMo4H4O15 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738075

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                    The Materials Project. 2019.  
"Materials Data on SrMo4H4O15 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738075.  https://www.osti.gov/servlets/purl/1738075. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1738075,

  title        = {Materials Data on SrMo4H4O15 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrMo4H4O15 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–3.04 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.36 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.26 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mo–O bond distances ranging from 1.77–2.32 Å. In the fourth Mo6+ site, Mo6+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.74–2.18 Å. There are four 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 0.99 Å. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are fifteen 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 single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms.},

  doi          = {10.17188/1738075},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1738075

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