DOI: 10.17188/1718505
title: Materials Data on Mg30VCoO32 by Materials Project

description: Mg30VCoO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.13 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 two equivalent VO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.08–2.14 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.13 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.14 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one VO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are five shorter (2.13 Å) and one longer (2.14 Å) Mg–O bond lengths. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.13 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Mg–O bond lengths are 2.13 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one VO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.13 Å) and two longer (2.14 Å) Mg–O bond lengths. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.14 Å) and four longer (2.17 Å) V–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.12 Å) and four longer (2.14 Å) Co–O bond lengths. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Co2+ atom to form OMg5Co octahedra that share corners with six OMg5V octahedra and edges with twelve OMg5Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to five Mg2+ and one V2+ atom to form OMg5V octahedra that share corners with six OMg5Co octahedra and edges with twelve OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to five Mg2+ and one Co2+ atom to form a mixture of corner and edge-sharing OMg5Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.11 Å) and four longer (2.13 Å) O–Mg bond lengths. In the sixth O2- site, O2- is bonded to five Mg2+ and one V2+ atom to form a mixture of corner and edge-sharing OMg5V octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths. In the seventh 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 OMg5Co octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to four equivalent Mg2+, one V2+, and one Co2+ atom to form OMg4VCo octahedra that share corners with six OMg4VCo octahedra and edges with twelve OMg5Co octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O2- site, O2- is bonded to four equivalent Mg2+, one V2+, and one Co2+ atom to form OMg4VCo octahedra that share corners with six OMg4VCo octahedra and edges with twelve OMg5Co octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.13 Å. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4VCo octahedra and edges with twelve OMg5Co octahedra. The corner-sharing octahedral tilt angles are 0°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°.