Materials Data on Sr3U11O36 by Materials Project

Abstract

Sr3U11O36 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share corners with two equivalent UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, edges with two equivalent UO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Sr–O bond distances ranging from 2.46–2.67 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, an edgeedge with one SrO7 hexagonal pyramid, edges with two UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Sr–O bond distances ranging from 2.45–2.67 Å. There are six inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two UO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, corners with two equivalent SrO7 pentagonal bipyramids, an edgeedge with one UO6 octahedra, and edges with two UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of U–O bond distances ranging from 1.85–2.50 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one SrO7 hexagonal pyramid, corners with four UO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, an edgeedge with one SrO7 hexagonal pyramid, and an edgeedge with one SrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–24°. There are a spread of U–O bond distances ranging from 1.89–2.25 Å. In the third U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four UO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one UO6 octahedra, an edgeedge with one SrO7 pentagonal bipyramid, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–46°. There are a spread of U–O bond distances ranging from 1.93–2.47 Å. In the fourth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one UO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, corners with four UO7 pentagonal bipyramids, an edgeedge with one SrO7 pentagonal bipyramid, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 24°. There are a spread of U–O bond distances ranging from 1.97–2.31 Å. In the fifth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent SrO7 hexagonal pyramids, corners with two equivalent UO6 octahedra, edges with two equivalent UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of U–O bond distances ranging from 1.85–2.49 Å. In the sixth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with three UO6 octahedra, corners with three UO7 pentagonal bipyramids, and edges with two UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–34°. There are a spread of U–O bond distances ranging from 2.00–2.17 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one U6+ atom. In the third O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two U6+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and two U6+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one U6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three U6+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two U6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one U6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one U6+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent U6+ atoms.