Materials Data on Sc6C2I11 by Materials Project

Abstract

Sc6C2I11 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Sc6C2I11 ribbon oriented in the (1, 1, 1) direction. there are six inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to one C+3.50- and five I1- atoms to form distorted edge-sharing ScCI5 octahedra. The Sc–C bond length is 2.07 Å. There are a spread of Sc–I bond distances ranging from 2.83–3.16 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to two C+3.50- and four I1- atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Sc–C bond lengths. There are a spread of Sc–I bond distances ranging from 2.90–3.01 Å. In the third Sc3+ site, Sc3+ is bonded to two C+3.50- and four I1- atoms to form a mixture of distorted corner and edge-sharing ScC2I4 octahedra. The corner-sharing octahedral tilt angles are 13°. There are one shorter (2.33 Å) and one longer (2.35 Å) Sc–C bond lengths. There are a spread of Sc–I bond distances ranging from 2.85–3.09 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to two C+3.50- and four I1- atoms. There are one shorter (2.33 Å) and one longer (2.37 Å) Sc–C bond lengths. There are a spread of Sc–I bond distances ranging from 2.84–3.19 Å. In the fifth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to two C+3.50- and four I1- atoms. There are one shorter (2.31 Å) and one longer (2.34 Å) Sc–C bond lengths. There are a spread of Sc–I bond distances ranging from 2.84–3.22 Å. In the sixth Sc3+ site, Sc3+ is bonded to one C+3.50- and five I1- atoms to form a mixture of distorted corner and edge-sharing ScCI5 octahedra. The corner-sharing octahedral tilt angles are 13°. The Sc–C bond length is 2.08 Å. There are a spread of Sc–I bond distances ranging from 2.87–3.18 Å. There are two inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Sc3+ and one C+3.50- atom. The C–C bond length is 1.42 Å. In the second C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Sc3+ and one C+3.50- atom. There are eleven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three Sc3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the sixth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four Sc3+ atoms. In the seventh I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc3+ atoms. In the eighth I1- site, I1- is bonded in a distorted L-shaped geometry to two Sc3+ atoms. In the ninth I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the tenth I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the eleventh I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms.