Materials Data on LiZnSi3(C4N)4 by Materials Project

doi:10.17188/1713343

Title: Materials Data on LiZnSi3(C4N)4 by Materials Project

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Abstract

LiZnSi3(C4N)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two LiZnSi3(C4N)4 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a 6-coordinate geometry to three C+0.19- and three N3- atoms. There are a spread of Li–C bond distances ranging from 2.28–2.54 Å. There are a spread of Li–N bond distances ranging from 2.09–2.51 Å. Zn2+ is bonded in a distorted T-shaped geometry to one C+0.19- and two N3- atoms. The Zn–C bond length is 1.88 Å. There are one shorter (2.00 Å) and one longer (2.14 Å) Zn–N bond lengths. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in an L-shaped geometry to two C+0.19- atoms. There is one shorter (1.81 Å) and one longer (1.88 Å) Si–C bond length. In the second Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two C+0.19- and one N3- atom. There is one shorter (1.86 Å) and one longer (1.93 Å) Si–C bond length. The Si–N bond length is 1.73 Å. In the third Si4+ site, Si4+ is bonded in a water-like geometry to one C+0.19- and one N3- atom. The Si–C bond length ismore »« less

Publication Date:: 2019-01-11

Other Number(s):: mp-1182794

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-Li-N-Si-Zn; LiZnSi3(C4N)4; crystal structure

OSTI Identifier:: 1713343

DOI:: https://doi.org/10.17188/1713343

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                    Materials Data on LiZnSi3(C4N)4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1713343.

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                    Materials Data on LiZnSi3(C4N)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1713343

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                    2019.  
"Materials Data on LiZnSi3(C4N)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1713343.  https://www.osti.gov/servlets/purl/1713343. Pub date:Fri Jan 11 04:00:00 UTC 2019

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@article{osti_1713343,

  title        = {Materials Data on LiZnSi3(C4N)4 by Materials Project},

  
  abstractNote = {LiZnSi3(C4N)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two LiZnSi3(C4N)4 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a 6-coordinate geometry to three C+0.19- and three N3- atoms. There are a spread of Li–C bond distances ranging from 2.28–2.54 Å. There are a spread of Li–N bond distances ranging from 2.09–2.51 Å. Zn2+ is bonded in a distorted T-shaped geometry to one C+0.19- and two N3- atoms. The Zn–C bond length is 1.88 Å. There are one shorter (2.00 Å) and one longer (2.14 Å) Zn–N bond lengths. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in an L-shaped geometry to two C+0.19- atoms. There is one shorter (1.81 Å) and one longer (1.88 Å) Si–C bond length. In the second Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to two C+0.19- and one N3- atom. There is one shorter (1.86 Å) and one longer (1.93 Å) Si–C bond length. The Si–N bond length is 1.73 Å. In the third Si4+ site, Si4+ is bonded in a water-like geometry to one C+0.19- and one N3- atom. The Si–C bond length is 1.79 Å. The Si–N bond length is 1.75 Å. There are sixteen inequivalent C+0.19- sites. In the first C+0.19- site, C+0.19- is bonded in a 3-coordinate geometry to three C+0.19- atoms. There are a spread of C–C bond distances ranging from 1.27–1.54 Å. In the second C+0.19- site, C+0.19- is bonded in a distorted single-bond geometry to one Si4+ and two C+0.19- atoms. The C–C bond length is 1.33 Å. In the third C+0.19- site, C+0.19- is bonded in a 2-coordinate geometry to two C+0.19- atoms. In the fourth C+0.19- site, C+0.19- is bonded in a linear geometry to two C+0.19- atoms. There is one shorter (1.24 Å) and one longer (1.33 Å) C–C bond length. In the fifth C+0.19- site, C+0.19- is bonded in a linear geometry to two C+0.19- atoms. The C–C bond length is 1.25 Å. In the sixth C+0.19- site, C+0.19- is bonded in a distorted linear geometry to one Si4+ and one C+0.19- atom. In the seventh C+0.19- site, C+0.19- is bonded in a distorted trigonal planar geometry to one Si4+, one C+0.19-, and one N3- atom. The C–C bond length is 1.38 Å. The C–N bond length is 1.39 Å. In the eighth C+0.19- site, C+0.19- is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the ninth C+0.19- site, C+0.19- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one C+0.19- atom. The C–C bond length is 1.25 Å. In the tenth C+0.19- site, C+0.19- is bonded in a linear geometry to two C+0.19- atoms. The C–C bond length is 1.34 Å. In the eleventh C+0.19- site, C+0.19- is bonded in a linear geometry to two C+0.19- atoms. The C–C bond length is 1.24 Å. In the twelfth C+0.19- site, C+0.19- is bonded in a distorted linear geometry to one Zn2+ and one C+0.19- atom. In the thirteenth C+0.19- site, C+0.19- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and two N3- atoms. Both C–N bond lengths are 1.36 Å. In the fourteenth C+0.19- site, C+0.19- is bonded in a 3-coordinate geometry to one Li1+ and two C+0.19- atoms. In the fifteenth C+0.19- site, C+0.19- is bonded in a distorted trigonal planar geometry to one C+0.19- and two N3- atoms. The C–C bond length is 1.39 Å. There is one shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. In the sixteenth C+0.19- site, C+0.19- is bonded in a bent 150 degrees geometry to two C+0.19- atoms. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Zn2+, and two Si4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Li1+ and two C+0.19- atoms. In the third N3- site, N3- is bonded in a distorted trigonal pyramidal geometry to one Li1+, one Zn2+, and two C+0.19- atoms. In the fourth N3- site, N3- is bonded in a linear geometry to two C+0.19- atoms.},

  doi          = {10.17188/1713343},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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