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DOE OSTI2020

Materials Data on La2NCl3 by Materials Project

La2NCl3 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. La3+ is bonded in a 2-coordinate geometry to two equivalent N3- and six Cl1- atoms. Both La–N bond lengths are 2.37 Å. There are a spread of La–Cl bond distances ranging from 2.92–3.43 Å. N3- is bonded to four equivalent La3+ atoms to form edge-sharing NLa4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent La3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LaN2Cl5 by Materials Project

LaCl3N2Cl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four nitrogen molecules; two Cl2 ribbons oriented in the (0, 1, 0) direction; and two LaCl3 ribbons oriented in the (1, 0, 0) direction. In each Cl2 ribbon, there are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cl1- atoms. There are one shorter (2.02 Å) and one longer (2.91 Å) Cl–Cl bond lengths. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cl1- atoms. In each LaCl3 ribbon, La3+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.63–2.88 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one La3+ atom.

36 MATERIALS SCIENCE↗