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Title: Materials Data on LiDyO2 by Materials Project

Abstract

LiDyO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. Dy3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 18–37°. There are a spread of Dy–O bond distances ranging from 2.22–2.36 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Dy3+ atoms to form distorted OLi2Dy3 square pyramids that share corners with two equivalent OLi2Dy3 square pyramids, corners with seven equivalent OLiDy3 tetrahedra, edges with three equivalent OLi2Dy3 square pyramids, and edges with two equivalent OLiDy3 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Dy3+ atoms to form distorted OLiDy3 tetrahedra that share corners with seven equivalent OLi2Dy3 square pyramids, corners with four equivalent OLiDy3 tetrahedra, edges with two equivalent OLi2Dy3 square pyramids, and an edgeedge with one OLiDy3 tetrahedra.

Publication Date:
Other Number(s):
mp-10251
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; LiDyO2; Dy-Li-O
OSTI Identifier:
1186849
DOI:
https://doi.org/10.17188/1186849

Citation Formats

The Materials Project. Materials Data on LiDyO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1186849.
The Materials Project. Materials Data on LiDyO2 by Materials Project. United States. doi:https://doi.org/10.17188/1186849
The Materials Project. 2020. "Materials Data on LiDyO2 by Materials Project". United States. doi:https://doi.org/10.17188/1186849. https://www.osti.gov/servlets/purl/1186849. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1186849,
title = {Materials Data on LiDyO2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiDyO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. Dy3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 18–37°. There are a spread of Dy–O bond distances ranging from 2.22–2.36 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Dy3+ atoms to form distorted OLi2Dy3 square pyramids that share corners with two equivalent OLi2Dy3 square pyramids, corners with seven equivalent OLiDy3 tetrahedra, edges with three equivalent OLi2Dy3 square pyramids, and edges with two equivalent OLiDy3 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Dy3+ atoms to form distorted OLiDy3 tetrahedra that share corners with seven equivalent OLi2Dy3 square pyramids, corners with four equivalent OLiDy3 tetrahedra, edges with two equivalent OLi2Dy3 square pyramids, and an edgeedge with one OLiDy3 tetrahedra.},
doi = {10.17188/1186849},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}