Materials Data on MgCO6 by Materials Project

Abstract

(MgCO5)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four water molecules and two MgCO5 ribbons oriented in the (0, 1, 0) direction. In each MgCO5 ribbon, Mg is bonded to six O atoms to form distorted corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mg–O bond distances ranging from 1.98–2.25 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.31 Å) C–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mg atom. In the second O site, O is bonded in a single-bond geometry to one Mg atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one C atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Mg and one C atom. In the fifth O site, O is bonded in an L-shaped geometry to one Mg and one C atom.