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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce(ClO)3 by Materials Project

Ce(OCl)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to three O and five Cl atoms. There are one shorter (2.04 Å) and two longer (2.38 Å) Ce–O bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.79–2.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ce atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one Cl atom. The O–Cl bond length is 2.32 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal planar geometry to one Ce and two equivalent O atoms. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCe(ClO)4 by Materials Project

RbCe(OCl)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to four O and four equivalent Cl atoms. There are two shorter (3.39 Å) and two longer (3.47 Å) Rb–O bond lengths. There are two shorter (3.26 Å) and two longer (3.66 Å) Rb–Cl bond lengths. Ce is bonded in a 8-coordinate geometry to four O and four Cl atoms. There are two shorter (2.35 Å) and two longer (2.41 Å) Ce–O bond lengths. There are two shorter (2.72 Å) and two longer (2.96 Å) Ce–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Rb, one Ce, and one O atom. The O–O bond length is 1.31 Å. In the second O site, O is bonded in a distorted water-like geometry to one Rb, one Ce, and one Cl atom. The O–Cl bond length is 1.66 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted water-like geometry to one Ce and one O atom. In the second Cl site, Cl is bonded in a trigonal planar geometry to two equivalent Rb and one Ce atom.

36 MATERIALS SCIENCE↗