Materials Data on Li4NpO5 by Materials Project

doi:10.17188/1313023

Title: Materials Data on Li4NpO5 by Materials Project

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Abstract

Li4NpO5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one NpO6 octahedra, corners with five equivalent LiO6 octahedra, edges with three equivalent NpO6 octahedra, and edges with nine equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Li–O bond distances ranging from 2.06–2.30 Å. Np6+ is bonded to six O2- atoms to form NpO6 octahedra that share corners with two equivalent NpO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with twelve equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.01 Å) and two longer (2.22 Å) Np–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Np6+ atoms to form OLi4Np2 octahedra that share corners with six OLi4Np2 octahedra and edges with twelve equivalent OLi5Np octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to five equivalent Li1+ and one Np6+ atom to form a mixture of edge andmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-9159

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; Li4NpO5; Li-Np-O

OSTI Identifier:: 1313023

DOI:: https://doi.org/10.17188/1313023

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                    The Materials Project. Materials Data on Li4NpO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1313023.

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                    The Materials Project. Materials Data on Li4NpO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1313023

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                    The Materials Project. 2020.  
"Materials Data on Li4NpO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1313023.  https://www.osti.gov/servlets/purl/1313023. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1313023,

  title        = {Materials Data on Li4NpO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li4NpO5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one NpO6 octahedra, corners with five equivalent LiO6 octahedra, edges with three equivalent NpO6 octahedra, and edges with nine equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Li–O bond distances ranging from 2.06–2.30 Å. Np6+ is bonded to six O2- atoms to form NpO6 octahedra that share corners with two equivalent NpO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with twelve equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.01 Å) and two longer (2.22 Å) Np–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Np6+ atoms to form OLi4Np2 octahedra that share corners with six OLi4Np2 octahedra and edges with twelve equivalent OLi5Np octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to five equivalent Li1+ and one Np6+ atom to form a mixture of edge and corner-sharing OLi5Np octahedra. The corner-sharing octahedra tilt angles range from 0–9°.},

  doi          = {10.17188/1313023},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1313023

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