Materials Data on K3TcC4(N2O)2 by Materials Project

doi:10.17188/1711679

Title: Materials Data on K3TcC4(N2O)2 by Materials Project

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Abstract

K3TcC4(N2O)2 is Potassium Silver Cyanide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four N3- and two equivalent O2- atoms to form KN4O2 octahedra that share corners with two equivalent TcC4O2 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.92 Å) and two longer (2.98 Å) K–N bond lengths. Both K–O bond lengths are 2.99 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to two N3- and two equivalent O2- atoms. There are one shorter (2.88 Å) and one longer (2.92 Å) K–N bond lengths. Both K–O bond lengths are 2.90 Å. Tc3- is bonded to four C4+ and two equivalent O2- atoms to form TcC4O2 octahedra that share corners with two equivalent KN4O2 octahedra. The corner-sharing octahedral tilt angles are 46°. All Tc–C bond lengths are 2.13 Å. Both Tc–O bond lengths are 1.79 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one Tc3- and one N3- atom. The C–N bond length is 1.18 Å. In the secondmore »« less

Publication Date:: 2018-07-18

Other Number(s):: mp-1103993

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-K-N-O-Tc; K3TcC4(N2O)2; crystal structure

OSTI Identifier:: 1711679

DOI:: https://doi.org/10.17188/1711679

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                    Materials Data on K3TcC4(N2O)2 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1711679.

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                    Materials Data on K3TcC4(N2O)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711679

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                    2018.  
"Materials Data on K3TcC4(N2O)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711679.  https://www.osti.gov/servlets/purl/1711679. Pub date:Wed Jul 18 04:00:00 UTC 2018

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@article{osti_1711679,

  title        = {Materials Data on K3TcC4(N2O)2 by Materials Project},

  
  abstractNote = {K3TcC4(N2O)2 is Potassium Silver Cyanide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four N3- and two equivalent O2- atoms to form KN4O2 octahedra that share corners with two equivalent TcC4O2 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.92 Å) and two longer (2.98 Å) K–N bond lengths. Both K–O bond lengths are 2.99 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to two N3- and two equivalent O2- atoms. There are one shorter (2.88 Å) and one longer (2.92 Å) K–N bond lengths. Both K–O bond lengths are 2.90 Å. Tc3- is bonded to four C4+ and two equivalent O2- atoms to form TcC4O2 octahedra that share corners with two equivalent KN4O2 octahedra. The corner-sharing octahedral tilt angles are 46°. All Tc–C bond lengths are 2.13 Å. Both Tc–O bond lengths are 1.79 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one Tc3- and one N3- atom. The C–N bond length is 1.18 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one Tc3- and 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+ and one C4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two K1+ and one C4+ atom. O2- is bonded in a distorted single-bond geometry to three K1+ and one Tc3- atom.},

  doi          = {10.17188/1711679},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1711679

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