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Title: Materials Data on LiLa(MoO4)2 by Materials Project

Abstract

LiLa(MoO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with five MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.38 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.85 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent LiO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent LiO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one La3+, and one Mo6+ atom. Inmore » the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent La3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one Mo6+ atom.« less

Publication Date:
Other Number(s):
mp-744260
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; LiLa(MoO4)2; La-Li-Mo-O
OSTI Identifier:
1288216
DOI:
https://doi.org/10.17188/1288216

Citation Formats

The Materials Project. Materials Data on LiLa(MoO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288216.
The Materials Project. Materials Data on LiLa(MoO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1288216
The Materials Project. 2020. "Materials Data on LiLa(MoO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1288216. https://www.osti.gov/servlets/purl/1288216. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1288216,
title = {Materials Data on LiLa(MoO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiLa(MoO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with five MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.38 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.85 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent LiO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent LiO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one La3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent La3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one La3+, and one Mo6+ atom.},
doi = {10.17188/1288216},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}