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Title: Materials Data on NiMoO3 by Materials Project

Abstract

NiMoO3 is (Cubic) Perovskite structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent NiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mo–O bond distances ranging from 1.95–1.97 Å. Ni2+ is bonded to twelve O2- atoms to form distorted NiO12 cuboctahedra that share corners with twelve equivalent NiO12 cuboctahedra, faces with six equivalent NiO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.77–2.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Mo4+ and four equivalent Ni2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Mo4+ and four equivalent Ni2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Mo4+ and four equivalent Ni2+ atoms.

Publication Date:
Other Number(s):
mp-977100
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; NiMoO3; Mo-Ni-O
OSTI Identifier:
1315498
DOI:
https://doi.org/10.17188/1315498

Citation Formats

The Materials Project. Materials Data on NiMoO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1315498.
The Materials Project. Materials Data on NiMoO3 by Materials Project. United States. doi:https://doi.org/10.17188/1315498
The Materials Project. 2020. "Materials Data on NiMoO3 by Materials Project". United States. doi:https://doi.org/10.17188/1315498. https://www.osti.gov/servlets/purl/1315498. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1315498,
title = {Materials Data on NiMoO3 by Materials Project},
author = {The Materials Project},
abstractNote = {NiMoO3 is (Cubic) Perovskite structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent NiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mo–O bond distances ranging from 1.95–1.97 Å. Ni2+ is bonded to twelve O2- atoms to form distorted NiO12 cuboctahedra that share corners with twelve equivalent NiO12 cuboctahedra, faces with six equivalent NiO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.77–2.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Mo4+ and four equivalent Ni2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Mo4+ and four equivalent Ni2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Mo4+ and four equivalent Ni2+ atoms.},
doi = {10.17188/1315498},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}