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DOE OSTI2020

Materials Data on K2U2O7 by Materials Project

K2U2O7 crystallizes in the monoclinic P2_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 KO6 octahedra that share corners with six UO6 octahedra and edges with six KO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of K–O bond distances ranging from 2.71–2.83 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six UO6 octahedra and edges with six KO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of K–O bond distances ranging from 2.71–2.86 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with five UO6 octahedra, corners with six KO6 octahedra, and an edgeedge with one UO6 octahedra. The corner-sharing octahedra tilt angles range from 9–59°. There are a spread of U–O bond distances ranging from 1.88–2.32 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with five UO6 octahedra, corners with six KO6 octahedra, and an edgeedge with one UO6 octahedra. The corner-sharing octahedra tilt angles range from 9–59°. There are a spread of U–O bond distances ranging from 1.89–2.28 Å. There are seven 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 1-coordinate geometry to three K1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three 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 distorted rectangular see-saw-like geometry to three K1+ and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2UO4 by Materials Project

K2UO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.09 Å. U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.95 Å) and four longer (2.18 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent K1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent U6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KUO3 by Materials Project

KUO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent UO6 octahedra. All K–O bond lengths are 3.06 Å. U5+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.17 Å. O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent U5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2U2O5 by Materials Project

K2U2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All K–O bond lengths are 2.91 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, and faces with eight equivalent UO5 square pyramids. There are four shorter (3.08 Å) and eight longer (3.23 Å) K–O bond lengths. U4+ is bonded to five O2- atoms to form UO5 square pyramids that share corners with five equivalent UO5 square pyramids and faces with four equivalent KO12 cuboctahedra. There are one shorter (2.16 Å) and four longer (2.19 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent U4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent U4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4UO5 by Materials Project

K4UO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share a cornercorner with one KO6 octahedra, corners with two equivalent UO6 octahedra, edges with three equivalent UO6 octahedra, and edges with seven KO6 octahedra. The corner-sharing octahedra tilt angles range from 4–25°. There are a spread of K–O bond distances ranging from 2.67–3.14 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share a cornercorner with one KO6 octahedra, corners with three equivalent UO6 octahedra, edges with two equivalent UO6 octahedra, and edges with five KO6 octahedra. The corner-sharing octahedra tilt angles range from 2–24°. There are a spread of K–O bond distances ranging from 2.67–3.22 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.87 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.37 Å. In the fifth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with four KO6 octahedra, edges with four equivalent UO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are two shorter (2.70 Å) and four longer (2.76 Å) K–O bond lengths. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with five KO6 octahedra, an edgeedge with one UO6 octahedra, and edges with seven KO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of U–O bond distances ranging from 2.04–2.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one U6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent U6+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one U6+ atom.

36 MATERIALS SCIENCE↗