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Title: Materials Data on LiYMo3O8 by Materials Project

Abstract

LiYMo3O8 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent YO6 octahedra, corners with three equivalent MoO6 octahedra, and edges with three equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There is one shorter (1.77 Å) and three longer (1.94 Å) Li–O bond length. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with twelve equivalent MoO6 octahedra and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 50–53°. There are three shorter (2.36 Å) and three longer (2.37 Å) Y–O bond lengths. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent YO6 octahedra, a cornercorner with one LiO4 trigonal pyramid, edges with four equivalent MoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mo–O bond distances ranging from 2.05–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+ andmore » three equivalent Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Mo4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Y3+, and two equivalent Mo4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-19431
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; LiYMo3O8; Li-Mo-O-Y
OSTI Identifier:
1194445
DOI:
https://doi.org/10.17188/1194445

Citation Formats

The Materials Project. Materials Data on LiYMo3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1194445.
The Materials Project. Materials Data on LiYMo3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1194445
The Materials Project. 2020. "Materials Data on LiYMo3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1194445. https://www.osti.gov/servlets/purl/1194445. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1194445,
title = {Materials Data on LiYMo3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {LiYMo3O8 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent YO6 octahedra, corners with three equivalent MoO6 octahedra, and edges with three equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There is one shorter (1.77 Å) and three longer (1.94 Å) Li–O bond length. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with twelve equivalent MoO6 octahedra and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 50–53°. There are three shorter (2.36 Å) and three longer (2.37 Å) Y–O bond lengths. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent YO6 octahedra, a cornercorner with one LiO4 trigonal pyramid, edges with four equivalent MoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mo–O bond distances ranging from 2.05–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+ and three equivalent Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Mo4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Y3+, and two equivalent Mo4+ atoms.},
doi = {10.17188/1194445},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}