Materials Data on Cs3ScCl6 by Materials Project
Cs3ScCl6 crystallizes in the monoclinic C2/c 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 3.42–3.82 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 3.49–3.85 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.62–4.21 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sc–Cl bond distances ranging from 2.49–2.54 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.52 Å) and two longer (2.53 Å) Sc–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Sc3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Sc3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Sc3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Sc3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Sc3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Sc3+ atom.