Materials Data on ErC8N4Cl7 by Materials Project

Abstract

ErC8N4Cl7 crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of two ErC8N4Cl7 ribbons oriented in the (0, 1, 0) direction. Er3+ is bonded in a distorted octahedral geometry to six Cl1- atoms. There are a spread of Er–Cl bond distances ranging from 2.46–3.15 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted water-like geometry to one N3- and one Cl1- atom. The C–N bond length is 1.24 Å. The C–Cl bond length is 2.56 Å. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to one N3- and one Cl1- atom. The C–N bond length is 1.27 Å. The C–Cl bond length is 2.00 Å. In the third C2+ site, C2+ is bonded in a water-like geometry to one N3- and one Cl1- atom. The C–N bond length is 1.33 Å. The C–Cl bond length is 1.76 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two C2+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two C2+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Er3+ atom. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent C2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Er3+ and one C2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one C2+ atom.