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Title: Materials Data on U4N7 by Materials Project

Abstract

U4N7 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are five inequivalent U+5.25+ sites. In the first U+5.25+ site, U+5.25+ is bonded to seven N3- atoms to form distorted UN7 pentagonal bipyramids that share a cornercorner with one UN6 octahedra, corners with two UN7 pentagonal bipyramids, an edgeedge with one UN6 octahedra, and edges with six UN7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of U–N bond distances ranging from 2.20–2.39 Å. In the second U+5.25+ site, U+5.25+ is bonded to seven N3- atoms to form distorted UN7 pentagonal bipyramids that share a cornercorner with one UN6 octahedra, corners with two UN7 pentagonal bipyramids, an edgeedge with one UN6 octahedra, and edges with six UN7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of U–N bond distances ranging from 2.20–2.43 Å. In the third U+5.25+ site, U+5.25+ is bonded to seven N3- atoms to form distorted UN7 pentagonal bipyramids that share a cornercorner with one UN6 octahedra, corners with two UN7 pentagonal bipyramids, an edgeedge with one UN6 octahedra, and edges with six UN7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There aremore » a spread of U–N bond distances ranging from 2.20–2.39 Å. In the fourth U+5.25+ site, U+5.25+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing UN6 octahedra. There are a spread of U–N bond distances ranging from 2.22–2.24 Å. In the fifth U+5.25+ site, U+5.25+ is bonded in a body-centered cubic geometry to eight N3- atoms. There are a spread of U–N bond distances ranging from 2.28–2.44 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded to four U+5.25+ atoms to form a mixture of distorted edge and corner-sharing NU4 tetrahedra. In the second N3- site, N3- is bonded to four U+5.25+ atoms to form a mixture of edge and corner-sharing NU4 tetrahedra. In the third N3- site, N3- is bonded to four U+5.25+ atoms to form a mixture of edge and corner-sharing NU4 tetrahedra. In the fourth N3- site, N3- is bonded to four U+5.25+ atoms to form a mixture of edge and corner-sharing NU4 tetrahedra. In the fifth N3- site, N3- is bonded to four U+5.25+ atoms to form a mixture of edge and corner-sharing NU4 tetrahedra. In the sixth N3- site, N3- is bonded to four U+5.25+ atoms to form a mixture of distorted edge and corner-sharing NU4 tetrahedra. In the seventh N3- site, N3- is bonded to four U+5.25+ atoms to form a mixture of edge and corner-sharing NU4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-32590
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; U4N7; N-U
OSTI Identifier:
1206318
DOI:
https://doi.org/10.17188/1206318

Citation Formats

The Materials Project. Materials Data on U4N7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206318.
The Materials Project. Materials Data on U4N7 by Materials Project. United States. doi:https://doi.org/10.17188/1206318
The Materials Project. 2020. "Materials Data on U4N7 by Materials Project". United States. doi:https://doi.org/10.17188/1206318. https://www.osti.gov/servlets/purl/1206318. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1206318,
title = {Materials Data on U4N7 by Materials Project},
author = {The Materials Project},
abstractNote = {U4N7 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are five inequivalent U+5.25+ sites. In the first U+5.25+ site, U+5.25+ is bonded to seven N3- atoms to form distorted UN7 pentagonal bipyramids that share a cornercorner with one UN6 octahedra, corners with two UN7 pentagonal bipyramids, an edgeedge with one UN6 octahedra, and edges with six UN7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of U–N bond distances ranging from 2.20–2.39 Å. In the second U+5.25+ site, U+5.25+ is bonded to seven N3- atoms to form distorted UN7 pentagonal bipyramids that share a cornercorner with one UN6 octahedra, corners with two UN7 pentagonal bipyramids, an edgeedge with one UN6 octahedra, and edges with six UN7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of U–N bond distances ranging from 2.20–2.43 Å. In the third U+5.25+ site, U+5.25+ is bonded to seven N3- atoms to form distorted UN7 pentagonal bipyramids that share a cornercorner with one UN6 octahedra, corners with two UN7 pentagonal bipyramids, an edgeedge with one UN6 octahedra, and edges with six UN7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of U–N bond distances ranging from 2.20–2.39 Å. In the fourth U+5.25+ site, U+5.25+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing UN6 octahedra. There are a spread of U–N bond distances ranging from 2.22–2.24 Å. In the fifth U+5.25+ site, U+5.25+ is bonded in a body-centered cubic geometry to eight N3- atoms. There are a spread of U–N bond distances ranging from 2.28–2.44 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded to four U+5.25+ atoms to form a mixture of distorted edge and corner-sharing NU4 tetrahedra. In the second N3- site, N3- is bonded to four U+5.25+ atoms to form a mixture of edge and corner-sharing NU4 tetrahedra. In the third N3- site, N3- is bonded to four U+5.25+ atoms to form a mixture of edge and corner-sharing NU4 tetrahedra. In the fourth N3- site, N3- is bonded to four U+5.25+ atoms to form a mixture of edge and corner-sharing NU4 tetrahedra. In the fifth N3- site, N3- is bonded to four U+5.25+ atoms to form a mixture of edge and corner-sharing NU4 tetrahedra. In the sixth N3- site, N3- is bonded to four U+5.25+ atoms to form a mixture of distorted edge and corner-sharing NU4 tetrahedra. In the seventh N3- site, N3- is bonded to four U+5.25+ atoms to form a mixture of edge and corner-sharing NU4 tetrahedra.},
doi = {10.17188/1206318},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}