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DOE OSTI2020

Materials Data on YbBrO by Materials Project

YbOBr crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one YbOBr sheet oriented in the (0, 0, 1) direction. Yb3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Yb–O bond lengths are 2.27 Å. All Yb–Br bond lengths are 3.11 Å. O2- is bonded to four equivalent Yb3+ atoms to form a mixture of corner and edge-sharing OYb4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Yb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Br6O by Materials Project

Yb4OBr6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Yb2+ is bonded in a 7-coordinate geometry to one O2- and six Br1- atoms. The Yb–O bond length is 2.33 Å. There are a spread of Yb–Br bond distances ranging from 2.87–3.22 Å. O2- is bonded to four equivalent Yb2+ atoms to form distorted OYb4 tetrahedra that share corners with eight equivalent BrYb4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Yb2+ atoms. In the second Br1- site, Br1- is bonded to four equivalent Yb2+ atoms to form distorted BrYb4 tetrahedra that share corners with four equivalent OYb4 tetrahedra and edges with two equivalent BrYb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Br2O by Materials Project

Yb2OBr2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Yb2OBr2 cluster. Yb2+ is bonded in a linear geometry to one O2- and one Br1- atom. The Yb–O bond length is 2.06 Å. The Yb–Br bond length is 2.66 Å. O2- is bonded in a linear geometry to two equivalent Yb2+ atoms. Br1- is bonded in a single-bond geometry to one Yb2+ atom.

36 MATERIALS SCIENCE↗