Materials Data on NaCrNO6 by Materials Project

doi:10.17188/1667250

Title: Materials Data on NaCrNO6 by Materials Project

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Abstract

(NaCrO6)2N2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonia molecules and one NaCrO6 framework. In the NaCrO6 framework, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with three equivalent CrO4 tetrahedra, edges with two equivalent NaO7 pentagonal bipyramids, and an edgeedge with one CrO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.49–2.86 Å. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent NaO7 pentagonal bipyramids and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.62–1.86 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.53 Å) O–O bond length. In the second O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bondmore »« less

Authors:: The Materials Project

Publication Date:: Wed Mar 27 00:00:00 EDT 2019

Other Number(s):: mp-1202654

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; NaCrNO6; Cr-N-Na-O

OSTI Identifier:: 1667250

DOI:: https://doi.org/10.17188/1667250

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                    The Materials Project. Materials Data on NaCrNO6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1667250.

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                    The Materials Project. Materials Data on NaCrNO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1667250

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                    The Materials Project. 2019.  
"Materials Data on NaCrNO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1667250.  https://www.osti.gov/servlets/purl/1667250. Pub date:Wed Mar 27 00:00:00 EDT 2019

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@article{osti_1667250,

  title        = {Materials Data on NaCrNO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(NaCrO6)2N2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonia molecules and one NaCrO6 framework. In the NaCrO6 framework, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with three equivalent CrO4 tetrahedra, edges with two equivalent NaO7 pentagonal bipyramids, and an edgeedge with one CrO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.49–2.86 Å. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent NaO7 pentagonal bipyramids and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.62–1.86 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.53 Å) O–O bond length. In the second O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Cr6+, and one O2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one O2- atom.},

  doi          = {10.17188/1667250},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Mar 27 00:00:00 EDT 2019},

  month        = {Wed Mar 27 00:00:00 EDT 2019}

}

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DOI: https://doi.org/10.17188/1667250

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