Materials Data on Sr3LaTa2(FeO6)2 by Materials Project

Abstract

Sr3LaTa2(FeO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.99 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.03 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.03 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.84 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Ta–O bond distances ranging from 1.95–2.06 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are a spread of Ta–O bond distances ranging from 1.96–2.09 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Fe–O bond distances ranging from 2.04–2.09 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Fe–O bond distances ranging from 2.11–2.15 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Ta5+, and one Fe+2.50+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ta5+, and one Fe+2.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Ta5+, and one Fe+2.50+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ta5+, and one Fe+2.50+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ta5+, and one Fe+2.50+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ta5+, and one Fe+2.50+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ta5+, and one Fe+2.50+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ta5+, and one Fe+2.50+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ta5+, and one Fe+2.50+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ta5+, and one Fe+2.50+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ta5+, and one Fe+2.50+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ta5+, and one Fe+2.50+ atom.