Search Navigation Menu
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scientific Data

Title: Materials Data on MgNi4O9 by Materials Project

Abstract

MgNi4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.51 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.46 Å. There are eight inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.94–2.07 Å. In the second Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.95–2.03 Å. In the third Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing NiO5 square pyramids. There are a spread of Ni–O bond distances ranging from 1.95–2.03 Å. In the fourth Ni4+ site, Ni4+ is bonded to five O2- atomsmore » to form a mixture of distorted edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.93–2.05 Å. In the fifth Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.85–2.08 Å. In the sixth Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.90–2.08 Å. In the seventh Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.88–2.09 Å. In the eighth Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.90–2.08 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ni4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ni4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+, one Ni4+, and one O2- atom. The O–O bond length is 1.33 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+, one Ni4+, and one O2- atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ni4+, and one O2- atom. The O–O bond length is 1.36 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ni4+, and one O2- atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ni4+, and one O2- atom. The O–O bond length is 1.36 Å. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ni4+, and one O2- atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+, one Ni4+, and one O2- atom. The O–O bond length is 1.32 Å. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ni4+, and one O2- atom. In the eleventh O2- site, O2- is bonded in a see-saw-like geometry to one Mg2+ and three Ni4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+ and three Ni4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+ and three Ni4+ atoms. In the fourteenth O2- site, O2- is bonded in a see-saw-like geometry to one Mg2+ and three Ni4+ atoms. In the fifteenth O2- site, O2- is bonded in a see-saw-like geometry to one Mg2+ and three Ni4+ atoms. In the sixteenth O2- site, O2- is bonded in a see-saw-like geometry to one Mg2+ and three Ni4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+ and three Ni4+ atoms. In the eighteenth O2- site, O2- is bonded in a see-saw-like geometry to one Mg2+ and three Ni4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mvc-258
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; MgNi4O9; Mg-Ni-O
OSTI Identifier:
1320217
DOI:
https://doi.org/10.17188/1320217

Citation Formats

The Materials Project. Materials Data on MgNi4O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1320217.
Copy to clipboard
The Materials Project. Materials Data on MgNi4O9 by Materials Project. United States. doi:https://doi.org/10.17188/1320217
Copy to clipboard
The Materials Project. 2020. "Materials Data on MgNi4O9 by Materials Project". United States. doi:https://doi.org/10.17188/1320217. https://www.osti.gov/servlets/purl/1320217. Pub date:Mon Aug 03 00:00:00 EDT 2020
Copy to clipboard
@article{osti_1320217,
title = {Materials Data on MgNi4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {MgNi4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.51 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.46 Å. There are eight inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.94–2.07 Å. In the second Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.95–2.03 Å. In the third Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing NiO5 square pyramids. There are a spread of Ni–O bond distances ranging from 1.95–2.03 Å. In the fourth Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.93–2.05 Å. In the fifth Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.85–2.08 Å. In the sixth Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.90–2.08 Å. In the seventh Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.88–2.09 Å. In the eighth Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.90–2.08 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ni4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ni4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+, one Ni4+, and one O2- atom. The O–O bond length is 1.33 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+, one Ni4+, and one O2- atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ni4+, and one O2- atom. The O–O bond length is 1.36 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ni4+, and one O2- atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ni4+, and one O2- atom. The O–O bond length is 1.36 Å. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ni4+, and one O2- atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+, one Ni4+, and one O2- atom. The O–O bond length is 1.32 Å. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ni4+, and one O2- atom. In the eleventh O2- site, O2- is bonded in a see-saw-like geometry to one Mg2+ and three Ni4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+ and three Ni4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+ and three Ni4+ atoms. In the fourteenth O2- site, O2- is bonded in a see-saw-like geometry to one Mg2+ and three Ni4+ atoms. In the fifteenth O2- site, O2- is bonded in a see-saw-like geometry to one Mg2+ and three Ni4+ atoms. In the sixteenth O2- site, O2- is bonded in a see-saw-like geometry to one Mg2+ and three Ni4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+ and three Ni4+ atoms. In the eighteenth O2- site, O2- is bonded in a see-saw-like geometry to one Mg2+ and three Ni4+ atoms.},
doi = {10.17188/1320217},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1320217
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: