Materials Data on K6Na2MnH24(WO6)6 by Materials Project

doi:10.17188/1297208

Title: Materials Data on K6Na2MnH24(WO6)6 by Materials Project

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Abstract

K6Na2MnH24(WO6)6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.01 Å. Na1+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.37 Å) and three longer (2.42 Å) Na–O bond lengths. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share an edgeedge with one MnO6 octahedra and edges with two equivalent WO6 octahedra. There are a spread of W–O bond distances ranging from 1.80–2.16 Å. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share edges with six equivalent WO6 octahedra. All Mn–O bond lengths are 1.97 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. 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 one O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-766955

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; K6Na2MnH24(WO6)6; H-K-Mn-Na-O-W

OSTI Identifier:: 1297208

DOI:: https://doi.org/10.17188/1297208

Citation Formats


                    The Materials Project. Materials Data on K6Na2MnH24(WO6)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1297208.

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                    The Materials Project. Materials Data on K6Na2MnH24(WO6)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1297208

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                    The Materials Project. 2020.  
"Materials Data on K6Na2MnH24(WO6)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1297208.  https://www.osti.gov/servlets/purl/1297208. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1297208,

  title        = {Materials Data on K6Na2MnH24(WO6)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K6Na2MnH24(WO6)6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.01 Å. Na1+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.37 Å) and three longer (2.42 Å) Na–O bond lengths. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share an edgeedge with one MnO6 octahedra and edges with two equivalent WO6 octahedra. There are a spread of W–O bond distances ranging from 1.80–2.16 Å. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share edges with six equivalent WO6 octahedra. All Mn–O bond lengths are 1.97 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. 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 one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent W6+, and one Mn4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one Na1+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent W6+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Na1+, and two equivalent H1+ atoms.},

  doi          = {10.17188/1297208},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1297208

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