Materials Data on Cs4Sc6CCl13 by Materials Project

Abstract

Cs4Sc6CCl13 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.40–3.96 Å. There are two inequivalent Sc+2.17+ sites. In the first Sc+2.17+ site, Sc+2.17+ is bonded to one C4- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing ScCCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. The Sc–C bond length is 2.25 Å. There are a spread of Sc–Cl bond distances ranging from 2.58–2.94 Å. In the second Sc+2.17+ site, Sc+2.17+ is bonded to one C4- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing ScCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Sc–C bond length is 2.25 Å. There are four shorter (2.61 Å) and one longer (3.01 Å) Sc–Cl bond lengths. C4- is bonded to six Sc+2.17+ atoms to form CSc6 octahedra that share corners with two equivalent ClCs4Sc2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two Sc+2.17+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent Sc+2.17+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sc+2.17+ atoms. In the fourth Cl1- site, Cl1- is bonded to four equivalent Cs1+ and two equivalent Sc+2.17+ atoms to form ClCs4Sc2 octahedra that share corners with two equivalent CSc6 octahedra. The corner-sharing octahedral tilt angles are 0°.