Materials Data on Sc2PbSe4 by Materials Project

Abstract

Sc2PbSe4 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 Se2- atoms to form a mixture of edge and corner-sharing ScSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Sc–Se bond distances ranging from 2.69–2.78 Å. In the second Sc3+ site, Sc3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ScSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Sc–Se bond distances ranging from 2.70–2.81 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.14–3.43 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sc3+ and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Sc3+ and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sc3+ and two equivalent Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Sc3+ and two equivalent Pb2+ atoms.