Materials Data on K2I3NO12 by Materials Project

doi:10.17188/1679197

Title: Materials Data on K2I3NO12 by Materials Project

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Abstract

K2NO12I3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.84–3.06 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.77–3.12 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K and one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a distorted single-bond geometry to one K and one N atom. In the third O site, O is bonded in a 3-coordinate geometry to two K and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one K and one N atom. In the fifth Omore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1204607

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; K2I3NO12; I-K-N-O

OSTI Identifier:: 1679197

DOI:: https://doi.org/10.17188/1679197

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                    The Materials Project. Materials Data on K2I3NO12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1679197.

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                    The Materials Project. Materials Data on K2I3NO12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1679197

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                    The Materials Project. 2020.  
"Materials Data on K2I3NO12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1679197.  https://www.osti.gov/servlets/purl/1679197. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1679197,

  title        = {Materials Data on K2I3NO12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2NO12I3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.84–3.06 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.77–3.12 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K and one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a distorted single-bond geometry to one K and one N atom. In the third O site, O is bonded in a 3-coordinate geometry to two K and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one K and one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two K and one I atom. The O–I bond length is 1.85 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one K and one I atom. The O–I bond length is 1.82 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to two K and one N atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two K and one I atom. The O–I bond length is 1.84 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a 1-coordinate geometry to two K and one I atom. The O–I bond length is 1.82 Å. In the eleventh O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the twelfth O site, O is bonded in a 3-coordinate geometry to one K and two I atoms. There are one shorter (1.86 Å) and one longer (2.63 Å) O–I bond lengths. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to four O atoms.},

  doi          = {10.17188/1679197},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1679197

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