Materials Data on SrSc2O4 by Materials Project

Abstract

SrSc2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are one shorter (2.47 Å) and two longer (2.48 Å) Sr–O bond lengths. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of corner and face-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are a spread of Sc–O bond distances ranging from 2.04–2.22 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of distorted corner, edge, and face-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sc–O bond distances ranging from 2.05–2.26 Å. In the third Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.04–2.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to four Sc3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Sc3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Sc3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Sc3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Sc3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Sc3+ atoms. In the seventh O2- site, O2- is bonded in a distorted square co-planar geometry to four Sc3+ atoms.