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Title: Materials Data on Ti2MnNiO6 by Materials Project

Abstract

Ti2MnNiO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six equivalent MnO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are three shorter (1.88 Å) and three longer (2.13 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with six equivalent NiO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are three shorter (1.88 Å) and three longer (2.13 Å) Ti–O bond lengths. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with nine TiO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are three shorter (2.13 Å)more » and three longer (2.26 Å) Mn–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine TiO6 octahedra, edges with three equivalent MnO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are three shorter (2.08 Å) and three longer (2.15 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+, one Mn2+, and one Ni2+ atom. In the second O2- site, O2- is bonded to two Ti4+, one Mn2+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OTi2MnNi trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1217119
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; Ti2MnNiO6; Mn-Ni-O-Ti
OSTI Identifier:
1719683
DOI:
https://doi.org/10.17188/1719683

Citation Formats

The Materials Project. Materials Data on Ti2MnNiO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1719683.
The Materials Project. Materials Data on Ti2MnNiO6 by Materials Project. United States. doi:https://doi.org/10.17188/1719683
The Materials Project. 2020. "Materials Data on Ti2MnNiO6 by Materials Project". United States. doi:https://doi.org/10.17188/1719683. https://www.osti.gov/servlets/purl/1719683. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1719683,
title = {Materials Data on Ti2MnNiO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti2MnNiO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six equivalent MnO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are three shorter (1.88 Å) and three longer (2.13 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with six equivalent NiO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are three shorter (1.88 Å) and three longer (2.13 Å) Ti–O bond lengths. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with nine TiO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are three shorter (2.13 Å) and three longer (2.26 Å) Mn–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine TiO6 octahedra, edges with three equivalent MnO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are three shorter (2.08 Å) and three longer (2.15 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+, one Mn2+, and one Ni2+ atom. In the second O2- site, O2- is bonded to two Ti4+, one Mn2+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OTi2MnNi trigonal pyramids.},
doi = {10.17188/1719683},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}