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DOE OSTI2019

Materials Data on Tb(ClO2)3 by Materials Project

Tb(O2Cl)3 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two Tb(O2Cl)3 ribbons oriented in the (1, 0, 0) direction. Tb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.42 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Tb and one Cl atom. The O–Cl bond length is 1.58 Å. In the second O site, O is bonded in an L-shaped geometry to one Tb and one Cl atom. The O–Cl bond length is 1.61 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Tb and one Cl atom. The O–Cl bond length is 1.59 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two O atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Tb2Cl2O by Materials Project

Tb2OCl2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Tb2OCl2 cluster. Tb is bonded in a linear geometry to one O and one Cl atom. The Tb–O bond length is 2.08 Å. The Tb–Cl bond length is 2.48 Å. O is bonded in a linear geometry to two equivalent Tb atoms. Cl is bonded in a single-bond geometry to one Tb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(ClO4)3 by Materials Project

Tb(O4Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Tb is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.39 Å) and three longer (2.51 Å) Tb–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Tb and one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Tb and one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbClO2 by Materials Project

TbO2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to six O and three equivalent Cl atoms. There are a spread of Tb–O bond distances ranging from 2.22–2.72 Å. There are two shorter (2.81 Å) and one longer (2.91 Å) Tb–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Tb atoms. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent Tb and two equivalent O atoms. Both O–O bond lengths are 1.90 Å. Cl is bonded in a distorted trigonal non-coplanar geometry to three equivalent Tb atoms.

36 MATERIALS SCIENCE↗