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DOE OSTI2020

Materials Data on TbHO2 by Materials Project

TbOOH crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to two equivalent H1+ and six O2- atoms. Both Tb–H bond lengths are 2.52 Å. There are a spread of Tb–O bond distances ranging from 2.27–2.37 Å. H1+ is bonded in a single-bond geometry to two equivalent Tb3+ and two O2- atoms. There is one shorter (0.99 Å) and one longer (1.75 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Tb3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb3+ and one H1+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TbHO2 by Materials Project

TbOOH crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.47 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Tb3+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Tb3+ and one H1+ atom.

36 MATERIALS SCIENCE↗