Materials Data on Sr3UIn2O9 by Materials Project

Abstract

Sr3In2UO9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c 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 2.45–3.23 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.16 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.03 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 28–33°. There are a spread of U–O bond distances ranging from 2.08–2.11 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of In–O bond distances ranging from 2.13–2.26 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of In–O bond distances ranging from 2.10–2.29 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are four shorter (2.20 Å) and two longer (2.22 Å) In–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing OSr3In2 trigonal bipyramids. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one U6+, and one In3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one U6+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one U6+, and one In3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one U6+, and one In3+ atom. In the sixth O2- site, O2- is bonded to three Sr2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing OSr3In2 tetrahedra. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two In3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one U6+, and one In3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one U6+, and one In3+ atom.