Materials Data on Mg6VCO8 by Materials Project

Dataset · Thu May 25 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1674706· OSTI ID:1674706

Mg6VCO8 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 VO6 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 (2.27 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 (2.19 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 VO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Mg–O bond distances ranging from 2.10–2.32 Å. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.04 Å) and four longer (2.09 Å) V–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 V2+ atom to form OMg4V square pyramids that share corners with four OMg4C2 octahedra, corners with five equivalent OMg4V square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 82°. 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 OMg4V2 octahedra, and edges with four equivalent OMg4V square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to four Mg2+ and two equivalent V2+ atoms to form OMg4V2 octahedra that share corners with six OMg4V2 octahedra, edges with eight OMg6 octahedra, and edges with four equivalent OMg4V square pyramids. 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 OMg4V2 octahedra, corners with four equivalent OMg4V square pyramids, 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 OMg4V2 octahedra, corners with four equivalent OMg4V square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.14 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: 1674706
• Report Number(s): mp-1031643
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Mg-O-V
Mg6VCO8
crystal structure