Materials Data on NpH6Cl2O13 by Materials Project

doi:10.17188/1676968

Title: Materials Data on NpH6Cl2O13 by Materials Project

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Abstract

NpH6O13Cl2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NpH6O13Cl2 clusters. Np is bonded to seven O atoms to form distorted NpO7 pentagonal bipyramids that share corners with two ClO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.77–2.49 Å. There are five inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Np atom.more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1201541

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; NpH6Cl2O13; Cl-H-Np-O

OSTI Identifier:: 1676968

DOI:: https://doi.org/10.17188/1676968

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                    The Materials Project. Materials Data on NpH6Cl2O13 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1676968.

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                    The Materials Project. Materials Data on NpH6Cl2O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676968

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                    The Materials Project. 2019.  
"Materials Data on NpH6Cl2O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676968.  https://www.osti.gov/servlets/purl/1676968. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1676968,

  title        = {Materials Data on NpH6Cl2O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NpH6O13Cl2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NpH6O13Cl2 clusters. Np is bonded to seven O atoms to form distorted NpO7 pentagonal bipyramids that share corners with two ClO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.77–2.49 Å. There are five inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Np atom. In the second O site, O is bonded in a single-bond geometry to one Np atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Np and one Cl atom. The O–Cl bond length is 1.51 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Np and one Cl atom. The O–Cl bond length is 1.53 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the ninth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the eleventh O site, O is bonded in a water-like geometry to one Np and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Np and two equivalent H atoms. In the thirteenth O site, O is bonded in a water-like geometry to one Np and two H atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one NpO7 pentagonal bipyramid. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one NpO7 pentagonal bipyramid.},

  doi          = {10.17188/1676968},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1676968

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