Materials Data on Ba2GdCu2HgO7 by Materials Project

Ba2GdCu2HgO7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.08 Å. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Gd–O bond lengths are 2.44 Å. Cu+2.50+ is bonded in a distorted square co-planar geometry to five O2- atoms. There are four shorter (1.96 Å) and one longer (2.69 Å) Cu–O bond lengths. Hg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing HgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.12 Å) and four longer (2.76 Å) Hg–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Cu+2.50+, and one Hg2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu+2.50+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Hg2+ atoms to form a mixture of edge and corner-sharing OBa2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°.