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Title: Materials Data on LiUAsO6 by Materials Project

Abstract

LiUAsO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent UO6 octahedra and corners with three AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–77°. There are a spread of Li–O bond distances ranging from 2.00–2.10 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.81 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent LiO4 tetrahedra and corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.34 Å. In the second U6+ site, U6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.83–2.44 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalentmore » UO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–55°. There is one shorter (1.71 Å) and three longer (1.72 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent UO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There is one shorter (1.71 Å) and three longer (1.73 Å) As–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one U6+, and one As5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one U6+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one U6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one U6+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one U6+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one U6+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one U6+, and one As5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558717
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; LiUAsO6; As-Li-O-U
OSTI Identifier:
1270466
DOI:
10.17188/1270466

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiUAsO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270466.
Persson, Kristin, & Project, Materials. Materials Data on LiUAsO6 by Materials Project. United States. doi:10.17188/1270466.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiUAsO6 by Materials Project". United States. doi:10.17188/1270466. https://www.osti.gov/servlets/purl/1270466. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1270466,
title = {Materials Data on LiUAsO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiUAsO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent UO6 octahedra and corners with three AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–77°. There are a spread of Li–O bond distances ranging from 2.00–2.10 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.81 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent LiO4 tetrahedra and corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.34 Å. In the second U6+ site, U6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.83–2.44 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent UO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–55°. There is one shorter (1.71 Å) and three longer (1.72 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent UO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There is one shorter (1.71 Å) and three longer (1.73 Å) As–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one U6+, and one As5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one U6+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one U6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one U6+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one U6+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one U6+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one U6+, and one As5+ atom.},
doi = {10.17188/1270466},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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