Materials Data on La3ScO6 by Materials Project

Abstract

La3ScO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.78 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share a cornercorner with one ScO4 tetrahedra, edges with two equivalent LaO7 pentagonal bipyramids, and an edgeedge with one ScO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.45–2.60 Å. Sc3+ is bonded to four O2- atoms to form ScO4 tetrahedra that share a cornercorner with one LaO7 pentagonal bipyramid and an edgeedge with one LaO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 1.98–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Sc3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent La3+ and one Sc3+ atom. In the fourth O2- site, O2- is bonded to three La3+ and one Sc3+ atom to form distorted corner-sharing OLa3Sc tetrahedra.