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Title: Materials Data on LiMoH6NO5 by Materials Project

Abstract

LiMoH3O5NH3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight ammonia molecules and two LiMoH3O5 sheets oriented in the (0, 0, 1) direction. In each LiMoH3O5 sheet, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.75–1.90 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one H1+ atom. In themore » second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-744517
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; LiMoH6NO5; H-Li-Mo-N-O
OSTI Identifier:
1288249
DOI:
https://doi.org/10.17188/1288249

Citation Formats

The Materials Project. Materials Data on LiMoH6NO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288249.
The Materials Project. Materials Data on LiMoH6NO5 by Materials Project. United States. doi:https://doi.org/10.17188/1288249
The Materials Project. 2020. "Materials Data on LiMoH6NO5 by Materials Project". United States. doi:https://doi.org/10.17188/1288249. https://www.osti.gov/servlets/purl/1288249. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1288249,
title = {Materials Data on LiMoH6NO5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMoH3O5NH3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight ammonia molecules and two LiMoH3O5 sheets oriented in the (0, 0, 1) direction. In each LiMoH3O5 sheet, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.75–1.90 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo6+ atom.},
doi = {10.17188/1288249},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}