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DOE OSTI2020

Materials Data on Ce2NCl3 by Materials Project

Ce2NCl3 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and six Cl1- atoms. Both Ce–N bond lengths are 2.33 Å. There are a spread of Ce–Cl bond distances ranging from 2.86–3.37 Å. N3- is bonded to four equivalent Ce3+ atoms to form edge-sharing NCe4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Ce3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Ce3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CeN2Cl5 by Materials Project

CeCl4N2Cl crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four N2Cl clusters and two CeCl4 ribbons oriented in the (1, 0, 0) direction. In each N2Cl cluster, N1+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.53 Å. Cl1- is bonded in a bent 120 degrees geometry to two equivalent N1+ atoms. In each CeCl4 ribbon, Ce3+ is bonded to six Cl1- atoms to form edge-sharing CeCl6 octahedra. There are a spread of Ce–Cl bond distances ranging from 2.51–2.76 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ce3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ce3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ce3+ atom.

36 MATERIALS SCIENCE↗