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Title: Materials Data on NiTeO3 by Materials Project

Abstract

NiTeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ni2+ is bonded to four O2- atoms to form distorted NiO4 trigonal pyramids that share corners with eight equivalent TeO6 octahedra and corners with two equivalent NiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 60–83°. There are a spread of Ni–O bond distances ranging from 2.01–2.17 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent TeO6 octahedra and corners with eight equivalent NiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Te–O bond distances ranging from 2.16–2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ni2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ni2+ and two equivalent Te4+ atoms to form distorted corner-sharing ONi2Te2 trigonal pyramids.

Authors:
Publication Date:
Other Number(s):
mp-1209979
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; NiTeO3; Ni-O-Te
OSTI Identifier:
1758341
DOI:
https://doi.org/10.17188/1758341

Citation Formats

The Materials Project. Materials Data on NiTeO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758341.
The Materials Project. Materials Data on NiTeO3 by Materials Project. United States. doi:https://doi.org/10.17188/1758341
The Materials Project. 2020. "Materials Data on NiTeO3 by Materials Project". United States. doi:https://doi.org/10.17188/1758341. https://www.osti.gov/servlets/purl/1758341. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758341,
title = {Materials Data on NiTeO3 by Materials Project},
author = {The Materials Project},
abstractNote = {NiTeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ni2+ is bonded to four O2- atoms to form distorted NiO4 trigonal pyramids that share corners with eight equivalent TeO6 octahedra and corners with two equivalent NiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 60–83°. There are a spread of Ni–O bond distances ranging from 2.01–2.17 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent TeO6 octahedra and corners with eight equivalent NiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Te–O bond distances ranging from 2.16–2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ni2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ni2+ and two equivalent Te4+ atoms to form distorted corner-sharing ONi2Te2 trigonal pyramids.},
doi = {10.17188/1758341},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}