Materials Data on KRe3(SO)4 by Materials Project

doi:10.17188/1757725

Title: Materials Data on KRe3(SO)4 by Materials Project

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Abstract

KRe3(SO)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one KRe3(SO)4 ribbon oriented in the (0, 1, -1) direction. K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.55–3.00 Å. There are three inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are a spread of Re–S bond distances ranging from 2.38–2.41 Å. The Re–O bond length is 1.71 Å. In the second Re5+ site, Re5+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are one shorter (2.39 Å) and three longer (2.40 Å) Re–S bond lengths. The Re–O bond length is 1.70 Å. In the third Re5+ site, Re5+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are two shorter (2.39 Å) and two longer (2.40 Å) Re–S bond lengths. The Re–O bond length is 1.70 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re5+ atoms. In the secondmore »« less

Authors:: The Materials Project

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-1223731

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; KRe3(SO)4; K-O-Re-S

OSTI Identifier:: 1757725

DOI:: https://doi.org/10.17188/1757725

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                    The Materials Project. Materials Data on KRe3(SO)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1757725.

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                    The Materials Project. Materials Data on KRe3(SO)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1757725

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                    The Materials Project. 2020.  
"Materials Data on KRe3(SO)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1757725.  https://www.osti.gov/servlets/purl/1757725. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1757725,

  title        = {Materials Data on KRe3(SO)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KRe3(SO)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one KRe3(SO)4 ribbon oriented in the (0, 1, -1) direction. K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.55–3.00 Å. There are three inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are a spread of Re–S bond distances ranging from 2.38–2.41 Å. The Re–O bond length is 1.71 Å. In the second Re5+ site, Re5+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are one shorter (2.39 Å) and three longer (2.40 Å) Re–S bond lengths. The Re–O bond length is 1.70 Å. In the third Re5+ site, Re5+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are two shorter (2.39 Å) and two longer (2.40 Å) Re–S bond lengths. The Re–O bond length is 1.70 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re5+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Re5+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Re5+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Re5+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Re5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom.},

  doi          = {10.17188/1757725},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1757725

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