Materials Data on Mg6VCrO8 by Materials Project

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

DOI:https://doi.org/10.17188/1674376· OSTI ID:1674376

Mg6VCrO8 is alpha Po-derived structured and 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 (2.14 Å) and two longer (2.21 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.14 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, edges with two equivalent CrO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.14–2.23 Å. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent VO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.14 Å) and two longer (2.15 Å) V–O bond lengths. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent CrO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.14 Å) and two longer (2.26 Å) Cr–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+, one V2+, and one Cr2+ atom to form OMg4VCr octahedra that share corners with six equivalent OMg4VCr octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg4VCr octahedra. The corner-sharing octahedra tilt angles range from 0–2°. 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 and edges with twelve OMg4VCr octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four Mg2+ and two equivalent Cr2+ atoms to form OMg4Cr2 octahedra that share corners with six OMg4V2 octahedra and edges with twelve OMg4VCr octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to four Mg2+ and two equivalent V2+ atoms to form OMg4V2 octahedra that share corners with six OMg4V2 octahedra and edges with twelve OMg4VCr octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.17 Å. In the sixth O2- site, O2- is bonded to four Mg2+ and two equivalent Cr2+ atoms to form OMg4Cr2 octahedra that share corners with six OMg4V2 octahedra and edges with twelve OMg4VCr octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Mg bond lengths are 2.23 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: 1674376
• Report Number(s): mp-1031588
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Mg-O-V
Mg6VCrO8
crystal structure