Materials Data on Mg5(C2O9)2 by Materials Project

Abstract

Mg5(C2O9)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. In the second Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. In the third Mg site, Mg is bonded to six O atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Mg–O bond distances ranging from 2.01–2.11 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.31 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one C atom. In the second O site, O is bonded in a 3-coordinate geometry to two Mg and one C atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one C atom. In the fourth O site, O is bonded in a single-bond geometry to one Mg atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one C atom. In the sixth O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the seventh O site, O is bonded in a single-bond geometry to one Mg atom. In the eighth O site, O is bonded in a trigonal planar geometry to two Mg and one C atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one C atom.