U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MgTi2O4 by Materials Project
Abstract
MgTi2O4 crystallizes in the orthorhombic Pmmn 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 distorted MgO6 pentagonal pyramids that share corners with six equivalent TiO6 octahedra, edges with six TiO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 6–9°. There are two shorter (2.05 Å) and four longer (2.20 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with twelve TiO6 octahedra, edges with two equivalent MgO6 pentagonal pyramids, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are two shorter (2.14 Å) and four longer (2.22 Å) Mg–O bond lengths. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five MgO6 pentagonal pyramids, edges with six TiO6 octahedra, an edgeedge with one MgO6 pentagonal pyramid, and a faceface with one MgO6 pentagonal pyramid. There are a spread of Ti–O bond distances ranging frommore »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-12394
- 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; MgTi2O4; Mg-O-Ti
- OSTI Identifier:
- 1318541
- DOI:
- https://doi.org/10.17188/1318541
Citation Formats
The Materials Project. Materials Data on MgTi2O4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1318541.
The Materials Project. Materials Data on MgTi2O4 by Materials Project. United States. doi:https://doi.org/10.17188/1318541
The Materials Project. 2020.
"Materials Data on MgTi2O4 by Materials Project". United States. doi:https://doi.org/10.17188/1318541. https://www.osti.gov/servlets/purl/1318541. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1318541,
title = {Materials Data on MgTi2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgTi2O4 crystallizes in the orthorhombic Pmmn 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 distorted MgO6 pentagonal pyramids that share corners with six equivalent TiO6 octahedra, edges with six TiO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 6–9°. There are two shorter (2.05 Å) and four longer (2.20 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with twelve TiO6 octahedra, edges with two equivalent MgO6 pentagonal pyramids, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are two shorter (2.14 Å) and four longer (2.22 Å) Mg–O bond lengths. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five MgO6 pentagonal pyramids, edges with six TiO6 octahedra, an edgeedge with one MgO6 pentagonal pyramid, and a faceface with one MgO6 pentagonal pyramid. There are a spread of Ti–O bond distances ranging from 1.99–2.10 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent MgO6 pentagonal pyramids, edges with six TiO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. There are a spread of Ti–O bond distances ranging from 2.02–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the third O2- site, O2- is bonded to two Mg2+ and three Ti3+ atoms to form a mixture of corner and edge-sharing OMg2Ti3 trigonal bipyramids.},
doi = {10.17188/1318541},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}