Materials Data on Sc2VO5 by Materials Project

Abstract

Sc2VO5 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.10 Å) and two longer (2.29 Å) Sc–O bond lengths. In the second Sc+2.50+ site, Sc+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.66 Å. In the third Sc+2.50+ site, Sc+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.06–2.49 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent VO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of V–O bond distances ranging from 1.85–2.22 Å. In the second V5+ site, V5+ is bonded to four equivalent O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All V–O bond lengths are 1.76 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sc+2.50+ atoms to form distorted OSc4 tetrahedra that share corners with nine OSc4 tetrahedra, corners with two equivalent OSc2V2 trigonal pyramids, and an edgeedge with one OSc3V tetrahedra. In the second O2- site, O2- is bonded to three Sc+2.50+ and one V5+ atom to form distorted OSc3V tetrahedra that share corners with five OSc4 tetrahedra, a cornercorner with one OSc2V2 trigonal pyramid, and edges with five OSc4 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Sc+2.50+ and two equivalent V5+ atoms to form distorted corner-sharing OSc2V2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Sc+2.50+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Sc+2.50+ atoms to form OSc4 tetrahedra that share corners with eight OSc4 tetrahedra and edges with four equivalent OSc3V tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sc+2.50+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sc+2.50+ and two V5+ atoms. In the eighth O2- site, O2- is bonded to two Sc+2.50+ and two equivalent V5+ atoms to form distorted OSc2V2 tetrahedra that share corners with seven OSc4 tetrahedra, corners with two equivalent OSc2V2 trigonal pyramids, and edges with three equivalent OSc3V tetrahedra.