Materials Data on Ba2ScCl7 by Materials Project

Abstract

Ba2ScCl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.08–3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.02–3.66 Å. Sc3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sc–Cl bond distances ranging from 2.45–2.54 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Sc3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Ba2+ and one Sc3+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Ba2+ and one Sc3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one Sc3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one Sc3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Sc3+ atom.