Materials Data on Sc2PbS4 by Materials Project
Sc2PbS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Sc–S bond distances ranging from 2.55–2.64 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Sc–S bond distances ranging from 2.57–2.66 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.05–3.25 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Sc3+ and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Sc3+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Sc3+ and two equivalent Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Sc3+ and two equivalent Pb2+ atoms.