Materials Data on CaMn2V4CuO12 by Materials Project
CaV4Mn2CuO12 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent VO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.59–2.68 Å. V+4.25+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 35–37°. There is two shorter (1.94 Å) and four longer (1.97 Å) V–O bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 2.03 Å. In the second Mn2+ site, Mn2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 2.07 Å. Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent V+4.25+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent V+4.25+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent V+4.25+, and one Mn2+ atom.