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Title: Materials Data on Mg3Ni2O7 by Materials Project

Abstract

Mg3Ni2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.28 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with eight equivalent MgO6 octahedra, edges with two equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–75°. There are a spread of Mg–O bond distances ranging from 2.00–2.32 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with five equivalent NiO6 octahedra, edges with two equivalent MgO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 39–62°. There are a spread of Ni–O bond distances ranging from 1.87–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and one Ni4+ atom to form distorted OMg3Ni tetrahedra that share corners with sixmore » equivalent OMg3Ni tetrahedra and a cornercorner with one OMg2Ni2 trigonal pyramid. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Ni4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent Ni4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Ni4+ atoms to form distorted OMg2Ni2 trigonal pyramids that share corners with two equivalent OMg3Ni tetrahedra and corners with two equivalent OMg2Ni2 trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mvc-3616
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; Mg3Ni2O7; Mg-Ni-O
OSTI Identifier:
1320633
DOI:
https://doi.org/10.17188/1320633

Citation Formats

The Materials Project. Materials Data on Mg3Ni2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1320633.
The Materials Project. Materials Data on Mg3Ni2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1320633
The Materials Project. 2020. "Materials Data on Mg3Ni2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1320633. https://www.osti.gov/servlets/purl/1320633. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1320633,
title = {Materials Data on Mg3Ni2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg3Ni2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.28 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with eight equivalent MgO6 octahedra, edges with two equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–75°. There are a spread of Mg–O bond distances ranging from 2.00–2.32 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with five equivalent NiO6 octahedra, edges with two equivalent MgO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 39–62°. There are a spread of Ni–O bond distances ranging from 1.87–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and one Ni4+ atom to form distorted OMg3Ni tetrahedra that share corners with six equivalent OMg3Ni tetrahedra and a cornercorner with one OMg2Ni2 trigonal pyramid. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Ni4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent Ni4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Ni4+ atoms to form distorted OMg2Ni2 trigonal pyramids that share corners with two equivalent OMg3Ni tetrahedra and corners with two equivalent OMg2Ni2 trigonal pyramids.},
doi = {10.17188/1320633},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}