DOE OSTI2020
Sc2CI3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to three C3- and four I1- atoms. There are a spread of Sc–C bond distances ranging from 2.17–2.43 Å. There are a spread of Sc–I bond distances ranging from 2.92–3.18 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to two C3- and four I1- atoms. There are one shorter (2.21 Å) and one longer (2.24 Å) Sc–C bond lengths. There are a spread of Sc–I bond distances ranging from 2.89–3.04 Å. In the third Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to two C3- and four I1- atoms. There are one shorter (2.22 Å) and one longer (2.23 Å) Sc–C bond lengths. There are a spread of Sc–I bond distances ranging from 2.78–3.11 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to three C3- and four I1- atoms. There are one shorter (2.36 Å) and two longer (2.37 Å) Sc–C bond lengths. There are a spread of Sc–I bond distances ranging from 2.91–3.37 Å. In the fifth Sc3+ site, Sc3+ is bonded to one C3- and five I1- atoms to form distorted corner-sharing ScCI5 octahedra. The corner-sharing octahedral tilt angles are 44°. The Sc–C bond length is 2.04 Å. There are a spread of Sc–I bond distances ranging from 2.88–3.38 Å. In the sixth Sc3+ site, Sc3+ is bonded to one C3- and five I1- atoms to form distorted corner-sharing ScCI5 octahedra. The corner-sharing octahedral tilt angles are 44°. The Sc–C bond length is 2.07 Å. There are a spread of Sc–I bond distances ranging from 2.90–3.25 Å. In the seventh Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to three C3- and four I1- atoms. There are a spread of Sc–C bond distances ranging from 2.34–2.38 Å. There are a spread of Sc–I bond distances ranging from 2.90–3.44 Å. In the eighth Sc3+ site, Sc3+ is bonded in a 1-coordinate geometry to three C3- and four I1- atoms. There are a spread of Sc–C bond distances ranging from 2.16–2.39 Å. There are a spread of Sc–I bond distances ranging from 2.90–3.45 Å. There are four inequivalent C3- sites. In the first C3- site, C3- is bonded to four Sc3+ and one C3- atom to form distorted edge-sharing CSc4C trigonal bipyramids. The C–C bond length is 1.45 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Sc3+ and one C3- atom. The C–C bond length is 1.41 Å. In the third C3- site, C3- is bonded to four Sc3+ and one C3- atom to form distorted edge-sharing CSc4C trigonal bipyramids. In the fourth C3- site, C3- is bonded in a 6-coordinate geometry to five Sc3+ and one C3- atom. The C–C bond length is 1.41 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc3+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three 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 distorted T-shaped geometry to three Sc3+ atoms. In the sixth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc3+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to three Sc3+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to three Sc3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Sc3+ atoms. In the tenth I1- site, I1- is bonded in a 4-coordinate geometry to four Sc3+ atoms. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to three Sc3+ atoms. In the twelfth I1- site, I1- is bonded in a 1-coordinate geometry to two Sc3+ atoms.