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DOE OSTI2020

Materials Data on CsEr(WO4)2 by Materials Project

CsEr(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.50 Å. Er3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.33 Å. W6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of W–O bond distances ranging from 1.85–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Er3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Er3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Er3+, and one W6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsEr(WO4)2 by Materials Project

CsEr(WO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with six equivalent WO4 tetrahedra, and faces with two equivalent ErO6 octahedra. There are six shorter (3.30 Å) and six longer (3.54 Å) Cs–O bond lengths. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent WO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. All Er–O bond lengths are 2.24 Å. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three equivalent ErO6 octahedra and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.78 Å) and three longer (1.83 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Er3+, and one W6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one W6+ atom.

36 MATERIALS SCIENCE↗