Materials Data on ScIn3P4 by Materials Project

Abstract

ScIn3P4 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Sc3+ is bonded to four equivalent P3- atoms to form ScP4 tetrahedra that share corners with four equivalent ScP4 tetrahedra and corners with eight equivalent InP4 tetrahedra. All Sc–P bond lengths are 2.57 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with four equivalent ScP4 tetrahedra and corners with eight InP4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.59 Å) In–P bond lengths. In the second In3+ site, In3+ is bonded to four equivalent P3- atoms to form corner-sharing InP4 tetrahedra. All In–P bond lengths are 2.58 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to four In3+ atoms to form corner-sharing PIn4 tetrahedra. In the second P3- site, P3- is bonded to two equivalent Sc3+ and two equivalent In3+ atoms to form corner-sharing PSc2In2 tetrahedra.