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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YbMoClO4 by Materials Project

YbMoO4Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.54 Å. There are one shorter (2.90 Å) and one longer (2.91 Å) Yb–Cl bond lengths. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.79 Å) and one longer (1.81 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Yb3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Yb3+ and one Mo6+ atom. Cl1- is bonded in a distorted water-like geometry to two equivalent Yb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbMoClO4 by Materials Project

(YbMoO4)2Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two molecular chlorine molecules and one YbMoO4 framework. In the YbMoO4 framework, Yb3+ is bonded to six O2- atoms to form distorted YbO6 pentagonal pyramids that share corners with four equivalent MoO4 tetrahedra, edges with two equivalent YbO6 pentagonal pyramids, and an edgeedge with one MoO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.26–2.50 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent YbO6 pentagonal pyramids and an edgeedge with one YbO6 pentagonal pyramid. There are a spread of Mo–O bond distances ranging from 1.77–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one Mo6+ 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 bent 150 degrees geometry to one Yb3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗