Materials Data on K2NClO3 by Materials Project

doi:10.17188/1270894

Title: Materials Data on K2NClO3 by Materials Project

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Abstract

K2NO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share corners with six equivalent ClNO3 tetrahedra and faces with two equivalent KO6 pentagonal pyramids. There are a spread of K–O bond distances ranging from 2.81–2.97 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.20 Å. N5+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.44 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Cl1- atom. The O–Cl bond length is 1.55 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Cl1- atom. The O–Cl bond length is 1.54 Å. Cl1- is bonded to one N5+ and three O2- atoms to form ClNO3 tetrahedra that share corners with six equivalent KO6 pentagonal pyramids.

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-559513

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; K2NClO3; Cl-K-N-O

OSTI Identifier:: 1270894

DOI:: https://doi.org/10.17188/1270894

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                    The Materials Project. Materials Data on K2NClO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270894.

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                    The Materials Project. Materials Data on K2NClO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270894

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                    The Materials Project. 2020.  
"Materials Data on K2NClO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270894.  https://www.osti.gov/servlets/purl/1270894. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1270894,

  title        = {Materials Data on K2NClO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2NO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share corners with six equivalent ClNO3 tetrahedra and faces with two equivalent KO6 pentagonal pyramids. There are a spread of K–O bond distances ranging from 2.81–2.97 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.20 Å. N5+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.44 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Cl1- atom. The O–Cl bond length is 1.55 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Cl1- atom. The O–Cl bond length is 1.54 Å. Cl1- is bonded to one N5+ and three O2- atoms to form ClNO3 tetrahedra that share corners with six equivalent KO6 pentagonal pyramids.},

  doi          = {10.17188/1270894},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1270894

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