Materials Data on Cs3NdCl6 by Materials Project

Abstract

Cs3NdCl6 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.44–3.85 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.65–4.07 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.46–3.95 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.75–2.77 Å. In the second Nd3+ site, Nd3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.73 Å) and four longer (2.76 Å) Nd–Cl bond lengths. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Nd3+ atom. In the second Cl1- site, Cl1- is bonded to four Cs1+ and one Nd3+ atom to form distorted face-sharing ClCs4Nd square pyramids. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Nd3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Nd3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Nd3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Nd3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Nd3+ atom.