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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2U3(TeO7)2 by Materials Project

K2U3(TeO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four equivalent UO7 pentagonal bipyramids, and edges with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of K–O bond distances ranging from 2.77–2.91 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, corners with four equivalent KO6 octahedra, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of U–O bond distances ranging from 1.84–2.49 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four equivalent KO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of U–O bond distances ranging from 1.86–2.33 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.92 Å) Te–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two U6+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one U6+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one U6+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4U5Te2O21 by Materials Project

K4U5Te2O21 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four UO7 pentagonal bipyramids, and edges with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of K–O bond distances ranging from 2.69–2.87 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.11 Å. There are three inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one KO6 octahedra, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of U–O bond distances ranging from 1.85–2.43 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with three equivalent KO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of U–O bond distances ranging from 1.86–2.61 Å. In the third U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent KO6 octahedra, corners with four equivalent UO7 pentagonal bipyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of U–O bond distances ranging from 1.87–2.28 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.91 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three U6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one U6+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two U6+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one U6+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms.

36 MATERIALS SCIENCE↗