Materials Data on U13O34 by Materials Project

Abstract

U13O34 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent U+5.23+ sites. In the first U+5.23+ site, U+5.23+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four UO6 octahedra, corners with three UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–50°. There are a spread of U–O bond distances ranging from 2.06–2.23 Å. In the second U+5.23+ site, U+5.23+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two UO6 octahedra, corners with three UO7 pentagonal bipyramids, an edgeedge with one UO6 octahedra, and edges with two UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of U–O bond distances ranging from 2.08–2.56 Å. In the third U+5.23+ site, U+5.23+ is bonded to six O2- atoms to form UO6 octahedra that share corners with three equivalent UO6 octahedra, corners with three UO7 pentagonal bipyramids, and edges with two UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–40°. There are a spread of U–O bond distances ranging from 2.06–2.20 Å. In the fourth U+5.23+ site, U+5.23+ is bonded to seven O2- atoms to form UO7 pentagonal bipyramids that share corners with two UO6 octahedra, corners with three UO7 pentagonal bipyramids, edges with two UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of U–O bond distances ranging from 2.08–2.39 Å. In the fifth U+5.23+ site, U+5.23+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and edges with two UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–50°. There are a spread of U–O bond distances ranging from 2.08–2.22 Å. In the sixth U+5.23+ site, U+5.23+ is bonded to seven O2- atoms to form UO7 pentagonal bipyramids 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 UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of U–O bond distances ranging from 2.08–2.48 Å. In the seventh U+5.23+ site, U+5.23+ is bonded to seven O2- atoms to form UO7 pentagonal bipyramids that share corners with three UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–43°. There are a spread of U–O bond distances ranging from 2.08–2.38 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three U+5.23+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three U+5.23+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three U+5.23+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U+5.23+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U+5.23+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent U+5.23+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three U+5.23+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two U+5.23+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent U+5.23+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent U+5.23+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent U+5.23+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three U+5.23+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two U+5.23+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three U+5.23+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two equivalent U+5.23+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent U+5.23+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two equivalent U+5.23+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three U+5.23+ atoms.