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Title: Materials Data on MgTi2ZnO6 by Materials Project

Abstract

MgTi2ZnO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with nine TiO6 octahedra, edges with three equivalent ZnO6 pentagonal pyramids, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are three shorter (2.06 Å) and three longer (2.19 Å) Mg–O bond lengths. 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 MgO6 octahedra, corners with six equivalent ZnO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are three shorter (1.88 Å) and three longer (2.12 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 six equivalent MgO6 octahedra, corners with three equivalent ZnO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and a faceface with one ZnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 44–52°. There are threemore » shorter (1.89 Å) and three longer (2.11 Å) Ti–O bond lengths. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with nine TiO6 octahedra, edges with three equivalent MgO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are three shorter (2.05 Å) and three longer (2.26 Å) Zn–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 one Mg2+, two Ti4+, and one Zn2+ atom. In the second O2- site, O2- is bonded to one Mg2+, two Ti4+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OMgTi2Zn trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1221954
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; MgTi2ZnO6; Mg-O-Ti-Zn
OSTI Identifier:
1731951
DOI:
https://doi.org/10.17188/1731951

Citation Formats

The Materials Project. Materials Data on MgTi2ZnO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731951.
The Materials Project. Materials Data on MgTi2ZnO6 by Materials Project. United States. doi:https://doi.org/10.17188/1731951
The Materials Project. 2020. "Materials Data on MgTi2ZnO6 by Materials Project". United States. doi:https://doi.org/10.17188/1731951. https://www.osti.gov/servlets/purl/1731951. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1731951,
title = {Materials Data on MgTi2ZnO6 by Materials Project},
author = {The Materials Project},
abstractNote = {MgTi2ZnO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with nine TiO6 octahedra, edges with three equivalent ZnO6 pentagonal pyramids, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are three shorter (2.06 Å) and three longer (2.19 Å) Mg–O bond lengths. 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 MgO6 octahedra, corners with six equivalent ZnO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are three shorter (1.88 Å) and three longer (2.12 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 six equivalent MgO6 octahedra, corners with three equivalent ZnO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and a faceface with one ZnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 44–52°. There are three shorter (1.89 Å) and three longer (2.11 Å) Ti–O bond lengths. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with nine TiO6 octahedra, edges with three equivalent MgO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are three shorter (2.05 Å) and three longer (2.26 Å) Zn–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 one Mg2+, two Ti4+, and one Zn2+ atom. In the second O2- site, O2- is bonded to one Mg2+, two Ti4+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OMgTi2Zn trigonal pyramids.},
doi = {10.17188/1731951},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}