Materials Data on Gd3NCl6 by Materials Project

Abstract

Gd3NCl6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to one N3- and six Cl1- atoms. The Gd–N bond length is 2.25 Å. There are a spread of Gd–Cl bond distances ranging from 2.69–2.98 Å. In the second Gd3+ site, Gd3+ is bonded in a 1-coordinate geometry to one N3- and seven Cl1- atoms. The Gd–N bond length is 2.26 Å. There are a spread of Gd–Cl bond distances ranging from 2.68–3.32 Å. In the third Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and six Cl1- atoms. There are one shorter (2.30 Å) and one longer (2.33 Å) Gd–N bond lengths. There are a spread of Gd–Cl bond distances ranging from 2.86–3.27 Å. N3- is bonded to four Gd3+ atoms to form edge-sharing NGd4 tetrahedra. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Gd3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Gd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Gd3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Gd3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Gd3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a square co-planar geometry to four Gd3+ atoms.