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Title: Materials Data on NiMoO4 by Materials Project

Abstract

NiMoO4 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.34 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.36 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mo6+ and two Ni2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Ni2+ atom. In the third O2- site, O2- is bonded in a linear geometry to onemore » Mo6+ and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mo6+ and three Ni2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Mo6+ and one Ni2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-541511
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; NiMoO4; Mo-Ni-O
OSTI Identifier:
1265143
DOI:
https://doi.org/10.17188/1265143

Citation Formats

The Materials Project. Materials Data on NiMoO4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1265143.
The Materials Project. Materials Data on NiMoO4 by Materials Project. United States. doi:https://doi.org/10.17188/1265143
The Materials Project. 2017. "Materials Data on NiMoO4 by Materials Project". United States. doi:https://doi.org/10.17188/1265143. https://www.osti.gov/servlets/purl/1265143. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1265143,
title = {Materials Data on NiMoO4 by Materials Project},
author = {The Materials Project},
abstractNote = {NiMoO4 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.34 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.36 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mo6+ and two Ni2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Ni2+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mo6+ and three Ni2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Mo6+ and one Ni2+ atom.},
doi = {10.17188/1265143},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}