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DOE OSTI2020

Materials Data on La(ClO)3 by Materials Project

La(OCl)3 crystallizes in the hexagonal P-62m space group. The structure is one-dimensional and consists of one La(OCl)3 ribbon oriented in the (0, 0, 1) direction. La is bonded in a 3-coordinate geometry to three equivalent O and six equivalent Cl atoms. All La–O bond lengths are 2.49 Å. All La–Cl bond lengths are 2.93 Å. O is bonded in a single-bond geometry to one La atom. Cl is bonded in an L-shaped geometry to two equivalent La atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on La(ClO)3 by Materials Project

La(OCl)3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two La(OCl)3 sheets oriented in the (0, 0, 1) direction. La is bonded in a 2-coordinate geometry to four O and five Cl atoms. There are a spread of La–O bond distances ranging from 2.41–3.14 Å. There are a spread of La–Cl bond distances ranging from 2.72–2.92 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one La and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a linear geometry to two equivalent La atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent La atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one La atom.

36 MATERIALS SCIENCE↗