Materials Data on Np2Cr3(NO4)4 by Materials Project

doi:10.17188/1711027

Title: Materials Data on Np2Cr3(NO4)4 by Materials Project

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Abstract

Np2Cr3O16(N2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of eight ammonia molecules and one Np2Cr3O16 sheet oriented in the (0, 1, 1) direction. In the Np2Cr3O16 sheet, there are two inequivalent Np+6.50+ sites. In the first Np+6.50+ site, Np+6.50+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with three CrO4 tetrahedra, an edgeedge with one NpO7 pentagonal bipyramid, and an edgeedge with one CrO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.77–2.45 Å. In the second Np+6.50+ site, Np+6.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Np–O bond distances ranging from 1.77–2.63 Å. There are three inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one NpO7 pentagonal bipyramid and an edgeedge with one NpO7 pentagonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.60–1.78 Å. In the second Cr5+ site, Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.60–1.76 Å. In the thirdmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1201225

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; Np2Cr3(NO4)4; Cr-N-Np-O

OSTI Identifier:: 1711027

DOI:: https://doi.org/10.17188/1711027

Citation Formats


                    The Materials Project. Materials Data on Np2Cr3(NO4)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711027.

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                    The Materials Project. Materials Data on Np2Cr3(NO4)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711027

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                    The Materials Project. 2020.  
"Materials Data on Np2Cr3(NO4)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711027.  https://www.osti.gov/servlets/purl/1711027. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1711027,

  title        = {Materials Data on Np2Cr3(NO4)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Np2Cr3O16(N2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of eight ammonia molecules and one Np2Cr3O16 sheet oriented in the (0, 1, 1) direction. In the Np2Cr3O16 sheet, there are two inequivalent Np+6.50+ sites. In the first Np+6.50+ site, Np+6.50+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with three CrO4 tetrahedra, an edgeedge with one NpO7 pentagonal bipyramid, and an edgeedge with one CrO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.77–2.45 Å. In the second Np+6.50+ site, Np+6.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Np–O bond distances ranging from 1.77–2.63 Å. There are three inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one NpO7 pentagonal bipyramid and an edgeedge with one NpO7 pentagonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.60–1.78 Å. In the second Cr5+ site, Cr5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.60–1.76 Å. In the third Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent NpO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.59–1.74 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Np+6.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Np+6.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Np+6.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Np+6.50+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Np+6.50+ and one Cr5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Np+6.50+ and one Cr5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Np+6.50+ and one Cr5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Np+6.50+ and one Cr5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Np+6.50+ and one Cr5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Np+6.50+ and one Cr5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Np+6.50+ and one Cr5+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom.},

  doi          = {10.17188/1711027},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1711027

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