skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on LiNd2Tl(MoO4)4 by Materials Project

Abstract

LiNd2Tl(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.65 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.57 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.80–3.28 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Mo6+, and one Tl1+ atom. In the third O2- site, O2- ismore » bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+, one Mo6+, and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one Mo6+, and one Tl1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Mo6+, and one Tl1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Mo6+, and one Tl1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-630880
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; LiNd2Tl(MoO4)4; Li-Mo-Nd-O-Tl
OSTI Identifier:
1279007
DOI:
10.17188/1279007

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiNd2Tl(MoO4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279007.
Persson, Kristin, & Project, Materials. Materials Data on LiNd2Tl(MoO4)4 by Materials Project. United States. doi:10.17188/1279007.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiNd2Tl(MoO4)4 by Materials Project". United States. doi:10.17188/1279007. https://www.osti.gov/servlets/purl/1279007. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1279007,
title = {Materials Data on LiNd2Tl(MoO4)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiNd2Tl(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.65 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.57 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.80–3.28 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Mo6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+, one Mo6+, and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one Mo6+, and one Tl1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Mo6+, and one Tl1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Mo6+, and one Tl1+ atom.},
doi = {10.17188/1279007},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: