Materials Data on K4H4WC8(N4O)2 by Materials Project

doi:10.17188/1287832

Title: Materials Data on K4H4WC8(N4O)2 by Materials Project

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Abstract

W(K2C4N4H2O)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four tungsten molecules and one K2C4N4H2O framework. In the K2C4N4H2O framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.84–3.14 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.85–3.12 Å. Both K–O bond lengths are 2.77 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of K–N bond distances ranging from 2.94–3.07 Å. The K–O bond length is 2.81 Å. There are six inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-735597

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; K4H4WC8(N4O)2; C-H-K-N-O-W

OSTI Identifier:: 1287832

DOI:: https://doi.org/10.17188/1287832

Citation Formats


                    The Materials Project. Materials Data on K4H4WC8(N4O)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287832.

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                    The Materials Project. Materials Data on K4H4WC8(N4O)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287832

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                    The Materials Project. 2020.  
"Materials Data on K4H4WC8(N4O)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287832.  https://www.osti.gov/servlets/purl/1287832. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1287832,

  title        = {Materials Data on K4H4WC8(N4O)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {W(K2C4N4H2O)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four tungsten molecules and one K2C4N4H2O framework. In the K2C4N4H2O framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.84–3.14 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.85–3.12 Å. Both K–O bond lengths are 2.77 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of K–N bond distances ranging from 2.94–3.07 Å. The K–O bond length is 2.81 Å. There are six inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the sixth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to one K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to two K1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to two K1+ and one C2+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to two K1+ and one C2+ atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms.},

  doi          = {10.17188/1287832},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1287832

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