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Title: Materials Data on Li3U7(PO7)5 by Materials Project

Abstract

Li3U7(PO7)5 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–52°. There are a spread of Li–O bond distances ranging from 1.93–2.44 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (2.09 Å) Li–O bond length. There are four inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, corners with two equivalent PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of U–O bond distances ranging from 1.79–2.53 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with onemore » UO7 pentagonal bipyramid, corners with four PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of U–O bond distances ranging from 1.81–2.33 Å. In the third U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.83–2.57 Å. In the fourth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of U–O bond distances ranging from 1.81–2.34 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO6 octahedra and corners with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO6 octahedra and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 25–40°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two U6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one U6+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Li1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one U6+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one U6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one U6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.« less

Publication Date:
Other Number(s):
mp-557826
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; Li3U7(PO7)5; Li-O-P-U
OSTI Identifier:
1270032
DOI:
https://doi.org/10.17188/1270032

Citation Formats

The Materials Project. Materials Data on Li3U7(PO7)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270032.
The Materials Project. Materials Data on Li3U7(PO7)5 by Materials Project. United States. doi:https://doi.org/10.17188/1270032
The Materials Project. 2020. "Materials Data on Li3U7(PO7)5 by Materials Project". United States. doi:https://doi.org/10.17188/1270032. https://www.osti.gov/servlets/purl/1270032. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1270032,
title = {Materials Data on Li3U7(PO7)5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3U7(PO7)5 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–52°. There are a spread of Li–O bond distances ranging from 1.93–2.44 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (2.09 Å) Li–O bond length. There are four inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, corners with two equivalent PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of U–O bond distances ranging from 1.79–2.53 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one UO7 pentagonal bipyramid, corners with four PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of U–O bond distances ranging from 1.81–2.33 Å. In the third U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.83–2.57 Å. In the fourth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of U–O bond distances ranging from 1.81–2.34 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO6 octahedra and corners with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO6 octahedra and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 25–40°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two U6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one U6+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Li1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one U6+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one U6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one U6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.},
doi = {10.17188/1270032},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}