Materials Data on MgCd3(CO3)4 by Materials Project

Abstract

MgCd3(CO3)4 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 63°. All Mg–O bond lengths are 2.13 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six equivalent O2- atoms to form corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Cd–O bond lengths are 2.32 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent MgO6 octahedra and corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are three shorter (2.33 Å) and three longer (2.37 Å) Cd–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cd2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one C4+ atom.