Materials Data on Sc3TaO7 by Materials Project

Abstract

Sc3TaO7 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 1.93–2.56 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Sc–O bond distances ranging from 2.11–2.16 Å. In the third Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 1.93–2.59 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ta–O bond distances ranging from 2.11–2.17 Å. In the second Ta5+ site, Ta5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ta–O bond distances ranging from 2.12–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded to four Sc3+ atoms to form corner-sharing OSc4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Ta5+ atom. In the seventh O2- site, O2- is bonded to four Sc3+ atoms to form corner-sharing OSc4 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Ta5+ atom.