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Title: Materials Data on Li3GdO3 by Materials Project

Abstract

Li3GdO3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four GdO6 octahedra, corners with six LiO4 tetrahedra, edges with two GdO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four GdO6 octahedra, corners with six LiO4 tetrahedra, edges with two GdO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–57°. There are a spread of Li–O bond distances ranging from 1.97–2.19 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four GdO6 octahedra, corners with six LiO4 tetrahedra, edges with two GdO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. There are three inequivalent Gd3+more » sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three GdO6 octahedra, and edges with six LiO4 tetrahedra. There are two shorter (2.32 Å) and four longer (2.33 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent GdO6 octahedra, and edges with six LiO4 tetrahedra. There are three shorter (2.33 Å) and three longer (2.34 Å) Gd–O bond lengths. In the third Gd3+ site, Gd3+ is bonded to six equivalent O2- atoms to form GdO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent GdO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All Gd–O bond lengths are 2.34 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing OLi4Gd2 pentagonal pyramids. In the second O2- site, O2- is bonded to four Li1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing OLi4Gd2 pentagonal pyramids. In the third O2- site, O2- is bonded to four Li1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing OLi4Gd2 pentagonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1177660
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li3GdO3; Gd-Li-O
OSTI Identifier:
1758591
DOI:
https://doi.org/10.17188/1758591

Citation Formats

The Materials Project. Materials Data on Li3GdO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758591.
The Materials Project. Materials Data on Li3GdO3 by Materials Project. United States. doi:https://doi.org/10.17188/1758591
The Materials Project. 2020. "Materials Data on Li3GdO3 by Materials Project". United States. doi:https://doi.org/10.17188/1758591. https://www.osti.gov/servlets/purl/1758591. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758591,
title = {Materials Data on Li3GdO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3GdO3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four GdO6 octahedra, corners with six LiO4 tetrahedra, edges with two GdO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four GdO6 octahedra, corners with six LiO4 tetrahedra, edges with two GdO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–57°. There are a spread of Li–O bond distances ranging from 1.97–2.19 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four GdO6 octahedra, corners with six LiO4 tetrahedra, edges with two GdO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. There are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three GdO6 octahedra, and edges with six LiO4 tetrahedra. There are two shorter (2.32 Å) and four longer (2.33 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent GdO6 octahedra, and edges with six LiO4 tetrahedra. There are three shorter (2.33 Å) and three longer (2.34 Å) Gd–O bond lengths. In the third Gd3+ site, Gd3+ is bonded to six equivalent O2- atoms to form GdO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent GdO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All Gd–O bond lengths are 2.34 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing OLi4Gd2 pentagonal pyramids. In the second O2- site, O2- is bonded to four Li1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing OLi4Gd2 pentagonal pyramids. In the third O2- site, O2- is bonded to four Li1+ and two Gd3+ atoms to form a mixture of distorted edge and corner-sharing OLi4Gd2 pentagonal pyramids.},
doi = {10.17188/1758591},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}