Materials Data on NaClO3 by Materials Project

doi:10.17188/1281315

Title: Materials Data on NaClO3 by Materials Project

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Abstract

NaClO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to four O and two Cl atoms. There are a spread of Na–O bond distances ranging from 2.53–2.83 Å. There are one shorter (2.58 Å) and one longer (2.75 Å) Na–Cl bond lengths. In the second Na site, Na is bonded in a 8-coordinate geometry to four O and two Cl atoms. There are a spread of Na–O bond distances ranging from 2.53–2.86 Å. There are one shorter (2.57 Å) and one longer (2.73 Å) Na–Cl bond lengths. In the third Na site, Na is bonded in a 3-coordinate geometry to six O and three Cl atoms. There are a spread of Na–O bond distances ranging from 2.87–2.97 Å. There are a spread of Na–Cl bond distances ranging from 2.74–2.77 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to five O and three Cl atoms. There are a spread of Na–O bond distances ranging from 2.51–2.83 Å. There are a spread of Na–Cl bond distances ranging from 2.55–3.26 Å. There are twelve inequivalent O sites.more »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-655586

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; NaClO3; Cl-Na-O

OSTI Identifier:: 1281315

DOI:: https://doi.org/10.17188/1281315

Citation Formats


                    The Materials Project. Materials Data on NaClO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281315.

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                    The Materials Project. Materials Data on NaClO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281315

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                    The Materials Project. 2020.  
"Materials Data on NaClO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281315.  https://www.osti.gov/servlets/purl/1281315. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1281315,

  title        = {Materials Data on NaClO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaClO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to four O and two Cl atoms. There are a spread of Na–O bond distances ranging from 2.53–2.83 Å. There are one shorter (2.58 Å) and one longer (2.75 Å) Na–Cl bond lengths. In the second Na site, Na is bonded in a 8-coordinate geometry to four O and two Cl atoms. There are a spread of Na–O bond distances ranging from 2.53–2.86 Å. There are one shorter (2.57 Å) and one longer (2.73 Å) Na–Cl bond lengths. In the third Na site, Na is bonded in a 3-coordinate geometry to six O and three Cl atoms. There are a spread of Na–O bond distances ranging from 2.87–2.97 Å. There are a spread of Na–Cl bond distances ranging from 2.74–2.77 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to five O and three Cl atoms. There are a spread of Na–O bond distances ranging from 2.51–2.83 Å. There are a spread of Na–Cl bond distances ranging from 2.55–3.26 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Na and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in an L-shaped geometry to one Na and one O atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to two Na and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the eighth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the ninth O site, O is bonded in a 2-coordinate geometry to two Na and one O atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. In the eleventh O site, O is bonded in an L-shaped geometry to one Na and one O atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to two Na and one O atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted linear geometry to two Na atoms. In the second Cl site, Cl is bonded in a distorted linear geometry to two Na atoms. In the third Cl site, Cl is bonded in a distorted linear geometry to three Na atoms. In the fourth Cl site, Cl is bonded in a trigonal non-coplanar geometry to three Na atoms.},

  doi          = {10.17188/1281315},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1281315

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NaClO3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of three hydrogen peroxide molecules and one Na2O3Cl2 sheet oriented in the (1, 1, 1) direction. In the Na2O3Cl2 sheet, there are four inequivalent Na sites. In the first Na site, Na is bonded in a rectangular see-saw-like geometry to one O and three Cl atoms. The Na–O bond length is 2.57 Å. There are a spread of Na–Cl bond distances ranging from 2.68–2.75 Å. In the second Na site, Na is bonded in a rectangular see-saw-like geometry to one O and three Cl atoms. Themore »« less

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