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YbCu crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a 7-coordinate geometry to seven equivalent Cu atoms. There are a spread of Yb–Cu bond distances ranging from 2.90–3.08 Å. Cu is bonded in a 9-coordinate geometry to seven equivalent Yb and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.54 Å.
YbCu(MoO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.35–2.57 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.89 Å. Cu1+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.86 Å) and one longer (1.90 Å) Cu–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one Mo6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Yb3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Yb3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Mo6+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Mo6+, and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Yb3+ and one Mo6+ atom.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations