Materials Data on Re2S2O13 by Materials Project

doi:10.17188/1314604

Title: Materials Data on Re2S2O13 by Materials Project

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Abstract

Re2S2O13 crystallizes in the orthorhombic Pba2 space group. The structure is two-dimensional and consists of one Re2S2O13 sheet oriented in the (1, 0, 0) direction. Re7+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share a cornercorner with one ReO6 octahedra and corners with three equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Re–O bond distances ranging from 1.70–2.21 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of S–O bond distances ranging from 1.42–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Re7+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Re7+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-974650

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; Re2S2O13; O-Re-S

OSTI Identifier:: 1314604

DOI:: https://doi.org/10.17188/1314604

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                    The Materials Project. Materials Data on Re2S2O13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1314604.

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                    The Materials Project. Materials Data on Re2S2O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1314604

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                    The Materials Project. 2020.  
"Materials Data on Re2S2O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1314604.  https://www.osti.gov/servlets/purl/1314604. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1314604,

  title        = {Materials Data on Re2S2O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Re2S2O13 crystallizes in the orthorhombic Pba2 space group. The structure is two-dimensional and consists of one Re2S2O13 sheet oriented in the (1, 0, 0) direction. Re7+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share a cornercorner with one ReO6 octahedra and corners with three equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Re–O bond distances ranging from 1.70–2.21 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of S–O bond distances ranging from 1.42–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Re7+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Re7+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Re7+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom.},

  doi          = {10.17188/1314604},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1314604

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