Materials Data on Nd14Cl32O by Materials Project

Abstract

Nd14OCl32 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Nd+2.43+ sites. In the first Nd+2.43+ site, Nd+2.43+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.76–3.14 Å. In the second Nd+2.43+ site, Nd+2.43+ is bonded in a distorted octahedral geometry to six Cl1- atoms. There are three shorter (2.76 Å) and three longer (2.86 Å) Nd–Cl bond lengths. In the third Nd+2.43+ site, Nd+2.43+ is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The Nd–O bond length is 2.49 Å. There are a spread of Nd–Cl bond distances ranging from 2.81–2.95 Å. O2- is bonded in an octahedral geometry to six equivalent Nd+2.43+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Nd+2.43+ atoms. In the second Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Nd+2.43+ atoms. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Nd+2.43+ atoms. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Nd+2.43+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Nd+2.43+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd+2.43+ atoms.