Materials Data on LaH24C3N3(Cl2O)3 by Materials Project

Abstract

LaH6O3Cl4(CH3NH3)3Cl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of eight hydrochloric acid molecules; twelve methylammonium molecules; and two LaH6O3Cl4 ribbons oriented in the (1, 0, 0) direction. In each LaH6O3Cl4 ribbon, La3+ is bonded in a 9-coordinate geometry to three O2- and six Cl1- atoms. There are a spread of La–O bond distances ranging from 2.59–2.67 Å. There are a spread of La–Cl bond distances ranging from 2.90–3.10 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one La3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one La3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one La3+ and two equivalent H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted 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.