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Materials Data on MgTi2O4 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1318115· OSTI ID:1318115
MgTi2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.19–2.62 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of Ti–O bond distances ranging from 1.94–2.12 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of Ti–O bond distances ranging from 2.00–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three Ti3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Ti3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Ti3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Ti3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Ti3 trigonal bipyramids.
Research Organization:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Contributing Organization:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
DOE Contract Number:
AC02-05CH11231
OSTI ID:
1318115
Report Number(s):
mvc-11138
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Mg-O-Ti
MgTi2O4
crystal structure