Materials Data on Mg2TiO4 by Materials Project
Abstract
Mg2TiO4 is Spinel-like structured and crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six equivalent MgO6 octahedra and corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are two shorter (2.00 Å) and two longer (2.01 Å) Mg–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MgO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the second O2- site, O2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-757031
- 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; Mg2TiO4; Mg-O-Ti
- OSTI Identifier:
- 1290686
- DOI:
- https://doi.org/10.17188/1290686
Citation Formats
The Materials Project. Materials Data on Mg2TiO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290686.
The Materials Project. Materials Data on Mg2TiO4 by Materials Project. United States. doi:https://doi.org/10.17188/1290686
The Materials Project. 2020.
"Materials Data on Mg2TiO4 by Materials Project". United States. doi:https://doi.org/10.17188/1290686. https://www.osti.gov/servlets/purl/1290686. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290686,
title = {Materials Data on Mg2TiO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg2TiO4 is Spinel-like structured and crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six equivalent MgO6 octahedra and corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are two shorter (2.00 Å) and two longer (2.01 Å) Mg–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MgO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1290686},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}