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Title: Materials Data on Li3UO4 by Materials Project

Abstract

Li3UO4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four UO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.12 Å) and four longer (2.25 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent UO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.23 Å) and four longer (2.25 Å) Li–O bond lengths. There are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent UO6 octahedra, and edges with twelve LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and fourmore » longer (2.25 Å) U–O bond lengths. In the second U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent UO6 octahedra, and edges with twelve LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.25 Å) U–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one U5+ atom to form a mixture of edge and corner-sharing OLi5U octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent U5+ atoms to form OLi4U2 octahedra that share corners with six OLi4U2 octahedra and edges with twelve OLi5U octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent U5+ atoms to form OLi4U2 octahedra that share corners with six OLi4U2 octahedra and edges with twelve OLi5U octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Li bond lengths are 2.12 Å. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent U5+ atoms to form OLi4U2 octahedra that share corners with six OLi4U2 octahedra and edges with twelve OLi5U octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.12 Å) and two longer (2.25 Å) O–Li bond lengths. In the fifth O2- site, O2- is bonded to four Li1+ and two equivalent U5+ atoms to form OLi4U2 octahedra that share corners with six OLi4U2 octahedra and edges with twelve OLi5U octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Li bond lengths are 2.25 Å.« less

Publication Date:
Other Number(s):
mp-551675
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; Li3UO4; Li-O-U
OSTI Identifier:
1267500
DOI:
10.17188/1267500

Citation Formats

The Materials Project. Materials Data on Li3UO4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1267500.
The Materials Project. Materials Data on Li3UO4 by Materials Project. United States. doi:10.17188/1267500.
The Materials Project. 2017. "Materials Data on Li3UO4 by Materials Project". United States. doi:10.17188/1267500. https://www.osti.gov/servlets/purl/1267500. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1267500,
title = {Materials Data on Li3UO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3UO4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four UO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.12 Å) and four longer (2.25 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent UO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.23 Å) and four longer (2.25 Å) Li–O bond lengths. There are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent UO6 octahedra, and edges with twelve LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.25 Å) U–O bond lengths. In the second U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent UO6 octahedra, and edges with twelve LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.25 Å) U–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one U5+ atom to form a mixture of edge and corner-sharing OLi5U octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent U5+ atoms to form OLi4U2 octahedra that share corners with six OLi4U2 octahedra and edges with twelve OLi5U octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent U5+ atoms to form OLi4U2 octahedra that share corners with six OLi4U2 octahedra and edges with twelve OLi5U octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Li bond lengths are 2.12 Å. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent U5+ atoms to form OLi4U2 octahedra that share corners with six OLi4U2 octahedra and edges with twelve OLi5U octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.12 Å) and two longer (2.25 Å) O–Li bond lengths. In the fifth O2- site, O2- is bonded to four Li1+ and two equivalent U5+ atoms to form OLi4U2 octahedra that share corners with six OLi4U2 octahedra and edges with twelve OLi5U octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Li bond lengths are 2.25 Å.},
doi = {10.17188/1267500},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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