Materials Data on Mg6TiCO8 by Materials Project

Dataset · Wed May 24 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1672927· OSTI ID:1672927

Mg6TiCO8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.34 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.22 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. There are a spread of Mg–O bond distances ranging from 2.09–2.45 Å. Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.96 Å) and four longer (2.09 Å) Ti–O bond lengths. C2+ is bonded in a square co-planar geometry to four O2- atoms. All C–O bond lengths are 2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and one Ti2+ atom to form distorted OMg4Ti trigonal bipyramids that share corners with four OMg4C2 octahedra, corners with five equivalent OMg4Ti trigonal bipyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 77°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra, edges with eight OMg4Ti2 octahedra, and edges with four equivalent OMg4Ti trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to four Mg2+ and two equivalent Ti2+ atoms to form OMg4Ti2 octahedra that share corners with six OMg4Ti2 octahedra, edges with eight OMg6 octahedra, and edges with four equivalent OMg4Ti trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four Mg2+ and two equivalent C2+ atoms to form OMg4C2 octahedra that share corners with six OMg4Ti2 octahedra, corners with four equivalent OMg4Ti trigonal bipyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to four Mg2+ and two equivalent C2+ atoms to form OMg4C2 octahedra that share corners with six OMg4Ti2 octahedra, corners with four equivalent OMg4Ti trigonal bipyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.11 Å.

• 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: 1672927
• Report Number(s): mp-1031354
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Mg-O-Ti
Mg6TiCO8
crystal structure