Materials Data on Re2H4O9 by Materials Project

doi:10.17188/1278307

Title: Materials Data on Re2H4O9 by Materials Project

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Abstract

Re2H4O9 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of one Re2H4O9 ribbon oriented in the (0, 1, 0) direction. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. There are a spread of Re–O bond distances ranging from 1.76–2.11 Å. In the second Re7+ site, Re7+ is bonded to four O2- atoms to form corner-sharing ReO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Re–O bond distances ranging from 1.73–1.79 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-625142

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; Re2H4O9; H-O-Re

OSTI Identifier:: 1278307

DOI:: https://doi.org/10.17188/1278307

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                    The Materials Project. Materials Data on Re2H4O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1278307.

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                    The Materials Project. Materials Data on Re2H4O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1278307

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                    The Materials Project. 2020.  
"Materials Data on Re2H4O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1278307.  https://www.osti.gov/servlets/purl/1278307. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1278307,

  title        = {Materials Data on Re2H4O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Re2H4O9 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of one Re2H4O9 ribbon oriented in the (0, 1, 0) direction. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. There are a spread of Re–O bond distances ranging from 1.76–2.11 Å. In the second Re7+ site, Re7+ is bonded to four O2- atoms to form corner-sharing ReO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Re–O bond distances ranging from 1.73–1.79 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Re7+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Re7+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Re7+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Re7+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Re7+ and one H1+ atom.},

  doi          = {10.17188/1278307},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1278307

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