Materials Data on K4Re6TeC6S7N6 by Materials Project

doi:10.17188/1707468

Title: Materials Data on K4Re6TeC6S7N6 by Materials Project

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Abstract

K4Re6C6N6TeS7 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted octahedral geometry to six N3- atoms. There are three shorter (2.91 Å) and three longer (2.92 Å) K–N bond lengths. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. Both K–N bond lengths are 2.85 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. Both K–N bond lengths are 2.85 Å. There are two inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded in a distorted rectangular see-saw-like geometry to one Te2- and three S2- atoms. The Re–Te bond length is 2.73 Å. There are a spread of Re–S bond distances ranging from 2.41–2.43 Å. In the second Re+3.67+ site, Re+3.67+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.42 Å) and two longer (2.43 Å) Re–S bond lengths. There are two inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond lengthmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-13

Other Number(s):: mp-1226951

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; K4Re6TeC6S7N6; C-K-N-Re-S-Te

OSTI Identifier:: 1707468

DOI:: https://doi.org/10.17188/1707468

Citation Formats


                    The Materials Project. Materials Data on K4Re6TeC6S7N6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1707468.

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                    The Materials Project. Materials Data on K4Re6TeC6S7N6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707468

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                    The Materials Project. 2019.  
"Materials Data on K4Re6TeC6S7N6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707468.  https://www.osti.gov/servlets/purl/1707468. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1707468,

  title        = {Materials Data on K4Re6TeC6S7N6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K4Re6C6N6TeS7 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted octahedral geometry to six N3- atoms. There are three shorter (2.91 Å) and three longer (2.92 Å) K–N bond lengths. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. Both K–N bond lengths are 2.85 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. Both K–N bond lengths are 2.85 Å. There are two inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded in a distorted rectangular see-saw-like geometry to one Te2- and three S2- atoms. The Re–Te bond length is 2.73 Å. There are a spread of Re–S bond distances ranging from 2.41–2.43 Å. In the second Re+3.67+ site, Re+3.67+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.42 Å) and two longer (2.43 Å) Re–S bond lengths. There are two inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two K1+, one C+1.33+, and one Te2- atom. The N–Te bond length is 3.97 Å. In the second N3- site, N3- is bonded in a 3-coordinate geometry to two K1+ and one C+1.33+ atom. Te2- is bonded in a 6-coordinate geometry to three equivalent Re+3.67+ and three equivalent N3- atoms. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Re+3.67+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms.},

  doi          = {10.17188/1707468},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1707468

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