Materials Data on Sr3LaTa3O12 by Materials Project

Abstract

Sr3LaTa3O12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.14 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with seven TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.91 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with seven TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.94 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.42 Å) and six longer (2.90 Å) La–O bond lengths. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.90 Å) and three longer (2.13 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.92 Å) and three longer (2.10 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.99 Å) and three longer (2.01 Å) Ta–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, two equivalent La3+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one La3+, and one Ta5+ atom.